9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene

C42H27B2NO2 — CID 166016055

IUPAC9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
SMILESc1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)B(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C42H27B2NO2/c1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-38(43)37-31-22-10-13-25-34(31)45(30-20-8-3-9-21-30)40(37)42-39(41)44(29-18-6-2-7-19-29)33-24-12-15-27-36(33)47-42/h1-27H
InChIKeyLCBMHIGJDOEMIL-UHFFFAOYSA-N
MW599.31 g/mol
LogP6.03
Rot. Bonds3

About 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene

9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene (PubChem CID 166016055) has the molecular formula C42H27B2NO2 and a molecular weight of 599.31 g/mol. Its IUPAC name is 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene.

Molecular Properties

Compound Name9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
PubChem CID166016055
Molecular FormulaC42H27B2NO2
Molecular Weight599.31 g/mol
Exact Mass599.22
IUPAC Name9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene
SMILESc1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)B(c3ccccc3)c3ccccc3O2)cc1
InChIInChI=1S/C42H27B2NO2/c1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-38(43)37-31-22-10-13-25-34(31)45(30-20-8-3-9-21-30)40(37)42-39(41)44(29-18-6-2-7-19-29)33-24-12-15-27-36(33)47-42/h1-27H
InChIKeyLCBMHIGJDOEMIL-UHFFFAOYSA-N
XLogP6.03
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.31
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene with MolForge

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Related Compounds

21,38-diphenyl-12,25,29,42-tetraoxa-21,38-diaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2(28),3,6,8,10,13,15,17,19,22,24(50),26,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164759990
12,22-diphenyl-9,19,29-trithia-12,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;3,10,15,22-tetraphenyl-10,15-diaza-3,22-diborapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2(11),4,6,8,12,16,18,20-nonaene;9,19,22-triphenyl-12,29-dioxa-9-aza-19,22-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene;bis(9,19,29-triphenyl-12,22-dioxa-9,29-diaza-19-boraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(21),2(10),3,5,7,11(20),13,15,17,23,25,27-dodecaene)
CID 167540128
9-(14,14-dimethyl-8-oxa-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)-18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 153124792
22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4,6,8,10,12,14(48),16,18,20,23,26,28,30,32,34,36(46),38,40,42-henicosaene
CID 174025881
2-(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-10-yl)-9-phenylcarbazole
CID 123843172
6,12-bis[4-(8,14-diphenyl-1,8,14-triborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-5,11-diphenylindolo[3,2-b]carbazole
CID 155605761
7,14,34-triphenyl-22,34-diaza-7,14-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16(37),17,19,21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075637
14-(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)-6-methyl-9-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 174112053
5-phenyl-12-[17-(5-phenylindolo[3,2-c]carbazol-12-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]indolo[3,2-c]carbazole
CID 168757527
21,25,29,38,42-pentakis-phenyl-12-oxa-21,25,29,38,42-pentaza-1,5-diboratridecacyclo[28.18.1.15,13.02,28.04,26.06,11.014,22.015,20.031,39.032,37.041,49.043,48.024,50]pentaconta-2,4(26),6,8,10,13,15,17,19,22,24(50),27,30,32,34,36,39,41(49),43,45,47-henicosaene
CID 164760117
9-(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)carbazole
CID 123830554
3-[9-(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)carbazol-3-yl]-9-phenylcarbazole
CID 123773777

Frequently Asked Questions

What is the IUPAC name of 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene?
The IUPAC name of 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene (CID 166016055) is 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene.
What is the SMILES notation for 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene?
The canonical SMILES for 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene is c1ccc(B2c3ccccc3Oc3c2c2c(c4c5ccccc5n(-c5ccccc5)c34)B(c3ccccc3)c3ccccc3O2)cc1.
What is the InChIKey of 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene?
The InChIKey is LCBMHIGJDOEMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27B2NO2/c1-4-16-28(17-5-1)43-32-23-11-14-26-35(32)46-41-38(43)37-31-22-10-13-25-34(31)45(30-20-8-3-9-21-30)40(37)42-39(41)44(29-18-6-2-7-19-29)33-24-12-15-27-36(33)47-42/h1-27H.
What are the key properties of 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene?
9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene has a molecular weight of 599.31 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,19,29-triphenyl-12,22-dioxa-9-aza-19,29-diboraheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene is sourced from PubChem (CID 166016055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).