24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene

C48H30BN3 — CID 140834953

IUPAC24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4c4c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1
InChIInChI=1S/C48H30BN3/c1-3-17-31(18-4-1)50-39-27-13-9-23-35(39)43-44-36-24-10-14-28-40(36)51(32-19-5-2-6-20-32)48(44)46-45(47(43)50)37-25-11-16-30-42(37)52-41-29-15-8-22-34(41)33-21-7-12-26-38(33)49(46)52/h1-30H
InChIKeyNYPZWDCLXJUVRZ-UHFFFAOYSA-N
MW659.60 g/mol
LogP10.79
Rot. Bonds2

About 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene

24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene (PubChem CID 140834953) has the molecular formula C48H30BN3 and a molecular weight of 659.60 g/mol. Its IUPAC name is 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene.

Molecular Properties

Compound Name24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
PubChem CID140834953
Molecular FormulaC48H30BN3
Molecular Weight659.60 g/mol
Exact Mass659.25
IUPAC Name24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4c4c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1
InChIInChI=1S/C48H30BN3/c1-3-17-31(18-4-1)50-39-27-13-9-23-35(39)43-44-36-24-10-14-28-40(36)51(32-19-5-2-6-20-32)48(44)46-45(47(43)50)37-25-11-16-30-42(37)52-41-29-15-8-22-34(41)33-21-7-12-26-38(33)49(46)52/h1-30H
InChIKeyNYPZWDCLXJUVRZ-UHFFFAOYSA-N
XLogP10.79
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.60
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene with MolForge

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Related Compounds

33-phenyl-30-oxa-15,33-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.024,29.032,40.034,39]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24,26,28,31,34,36,38-octadecaene
CID 140834924
34,37-diphenyl-15,34,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834984
12-phenyl-1,12-diaza-21-boraoctacyclo[19.12.0.02,14.05,13.06,11.015,20.022,27.028,33]tritriaconta-2(14),3,5(13),6,8,10,15,17,19,22,24,26,28,30,32-pentadecaene
CID 140834972
32,37-diphenyl-2,32,37-triaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.025,33.026,31]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25(33),26,28,30,34,39-octadecaene
CID 140834737
36-phenyl-39-thia-15,36-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.029,37.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,29(37),30,32,34-octadecaene
CID 140834986
34-phenyl-37-thia-15,34-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,27(35),28,30,32,39-octadecaene
CID 140834902
33,38-diphenyl-15,33,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.026,34.027,32]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26(34),27,29,31,35-octadecaene
CID 140834870
24,34-diphenyl-15,24,34-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.025,37.027,35.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),25(37),26,28,30,32,35,39-octadecaene;27,37-diphenyl-15,27,37-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,38.024,36.026,34.028,33]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(38),24(36),25,28,30,32,34,39-octadecaene;28,38-diphenyl-15,28,38-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(40),3,5,7,9,11,13,16,18,20,22,24(39),25(37),26,29,31,33,35-octadecaene;29,39-diphenyl-15,29,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 157171565
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
15-aza-2-boranonacyclo[20.16.0.02,15.03,8.09,14.016,21.023,36.024,29.030,35]octatriaconta-1(22),3,5,7,9,11,13,16,18,20,23(36),24,26,28,30,32,34,37-octadecaene
CID 140834857
11-phenyl-12-[2-[2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[2,3-a]carbazole
CID 126652554
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998

Frequently Asked Questions

What is the IUPAC name of 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene?
The IUPAC name of 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene (CID 140834953) is 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene.
What is the SMILES notation for 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene?
The canonical SMILES for 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccc5)c4c4c(c32)B2c3ccccc3-c3ccccc3N2c2ccccc2-4)cc1.
What is the InChIKey of 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene?
The InChIKey is NYPZWDCLXJUVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN3/c1-3-17-31(18-4-1)50-39-27-13-9-23-35(39)43-44-36-24-10-14-28-40(36)51(32-19-5-2-6-20-32)48(44)46-45(47(43)50)37-25-11-16-30-42(37)52-41-29-15-8-22-34(41)33-21-7-12-26-38(33)49(46)52/h1-30H.
What are the key properties of 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene?
24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene has a molecular weight of 659.60 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24,39-diphenyl-15,24,39-triaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.023,31.025,30.032,40.033,38]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23(31),25,27,29,32(40),33,35,37-octadecaene is sourced from PubChem (CID 140834953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).