3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C144H90B6N6 — CID 160836804

IUPAC3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3c(cccc3-c3cccc4c3N3B(c5ccccc5-c5ccccc53)c3ccccc3-4)-c3ccccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3c(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)cccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)ccc3N1c1ccccc1-2
InChIInChI=1S/3C48H30B2N2/c1-7-25-41-31(15-1)35-19-5-12-30-46(35)52-48-39(33-17-3-8-26-42(33)49(41)52)23-14-24-40(48)38-22-13-21-37-36-20-6-11-29-45(36)51-44-28-10-4-18-34(44)32-16-2-9-27-43(32)50(51)47(37)38;1-7-23-39-31(15-1)33-17-5-11-27-43(33)51-45-29-13-21-35(47(45)37-19-3-9-25-41(37)49(39)51)36-22-14-30-46-48(36)38-20-4-10-26-42(38)50-40-24-8-2-16-32(40)34-18-6-12-28-44(34)52(46)50;1-7-21-40-33(14-1)36-17-5-11-25-44(36)51-46-29-28-31(30-39(46)35-16-3-9-23-42(35)49(40)51)32-20-13-27-47-48(32)38-19-4-10-24-43(38)50-41-22-8-2-15-34(41)37-18-6-12-26-45(37)52(47)50/h3*1-30H
InChIKeySHMZKSFCQRLITM-UHFFFAOYSA-N
MW1969.22 g/mol
LogP27.49
Rot. Bonds3

About 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 160836804) has the molecular formula C144H90B6N6 and a molecular weight of 1969.22 g/mol. Its IUPAC name is 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID160836804
Molecular FormulaC144H90B6N6
Molecular Weight1969.22 g/mol
Exact Mass1968.78
IUPAC Name3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3c(cccc3-c3cccc4c3N3B(c5ccccc5-c5ccccc53)c3ccccc3-4)-c3ccccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3c(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)cccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)ccc3N1c1ccccc1-2
InChIInChI=1S/3C48H30B2N2/c1-7-25-41-31(15-1)35-19-5-12-30-46(35)52-48-39(33-17-3-8-26-42(33)49(41)52)23-14-24-40(48)38-22-13-21-37-36-20-6-11-29-45(36)51-44-28-10-4-18-34(44)32-16-2-9-27-43(32)50(51)47(37)38;1-7-23-39-31(15-1)33-17-5-11-27-43(33)51-45-29-13-21-35(47(45)37-19-3-9-25-41(37)49(39)51)36-22-14-30-46-48(36)38-20-4-10-26-42(38)50-40-24-8-2-16-32(40)34-18-6-12-28-44(34)52(46)50;1-7-21-40-33(14-1)36-17-5-11-25-44(36)51-46-29-28-31(30-39(46)35-16-3-9-23-42(35)49(40)51)32-20-13-27-47-48(32)38-19-4-10-24-43(38)50-41-22-8-2-15-34(41)37-18-6-12-26-45(37)52(47)50/h3*1-30H
InChIKeySHMZKSFCQRLITM-UHFFFAOYSA-N
XLogP27.49
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001969.22
LogP ≤ 527.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

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Related Compounds

11-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834937
5-[3,5-bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl)phenyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
CID 140834979
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
CID 90069713
1,5,6-triphenylbenzo[c][1,2]benzazaborinine;2,5,6-triphenylbenzo[c][1,2]benzazaborinine;3,5,6-triphenylbenzo[c][1,2]benzazaborinine;4,5,6-triphenylbenzo[c][1,2]benzazaborinine;5,6,10-triphenylbenzo[c][1,2]benzazaborinine
CID 158330922
11-(2-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene;11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene;11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 159343026
11-(4-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 90069681
5,23-bis(4-pyridin-4-ylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069758
1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl-[18-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaen-10-yl]-diphenylsilane;1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-yl-[18-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15(20),16,18,21,23,25-dodecaen-10-yl]-diphenylsilane;1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-5-yl-[23-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-10-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-5-yl]-diphenylsilane
CID 158869104
11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 169052902
5,23-dimethyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene;ethane
CID 144588184
bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-11-yl)-diphenylsilane;bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-diphenylsilane;bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-3-yl)-diphenylsilane;bis(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaen-4-yl)-diphenylsilane
CID 158383893

Frequently Asked Questions

What is the IUPAC name of 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 160836804) is 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is c1ccc2c(c1)B1c3c(cccc3-c3cccc4c3N3B(c5ccccc5-c5ccccc53)c3ccccc3-4)-c3ccccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3c(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)cccc3N1c1ccccc1-2.c1ccc2c(c1)B1c3ccccc3-c3cc(-c4cccc5c4-c4ccccc4B4c6ccccc6-c6ccccc6N45)ccc3N1c1ccccc1-2.
What is the InChIKey of 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is SHMZKSFCQRLITM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C48H30B2N2/c1-7-25-41-31(15-1)35-19-5-12-30-46(35)52-48-39(33-17-3-8-26-42(33)49(41)52)23-14-24-40(48)38-22-13-21-37-36-20-6-11-29-45(36)51-44-28-10-4-18-34(44)32-16-2-9-27-43(32)50(51)47(37)38;1-7-23-39-31(15-1)33-17-5-11-27-43(33)51-45-29-13-21-35(47(45)37-19-3-9-25-41(37)49(39)51)36-22-14-30-46-48(36)38-20-4-10-26-42(38)50-40-24-8-2-16-32(40)34-18-6-12-28-44(34)52(46)50;1-7-21-40-33(14-1)36-17-5-11-25-44(36)51-46-29-28-31(30-39(46)35-16-3-9-23-42(35)49(40)51)32-20-13-27-47-48(32)38-19-4-10-24-43(38)50-41-22-8-2-15-34(41)37-18-6-12-26-45(37)52(47)50/h3*1-30H.
What are the key properties of 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 1969.22 g/mol, XLogP of 27.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;5-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene;6-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-6-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 160836804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).