13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C44H31BN2 — CID 156881578

IUPAC13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCc1cccc2c3cccc(C)c3n(B3c4ccccc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc3c54)c12
InChIInChI=1S/C44H31BN2/c1-28-13-11-19-34-35-20-12-14-29(2)43(35)47(42(28)34)45-38-21-9-10-22-41(38)46-40-24-23-32(30-15-5-3-6-16-30)25-36(40)37-26-33(27-39(45)44(37)46)31-17-7-4-8-18-31/h3-27H,1-2H3
InChIKeyBRIVNIYINUWXHQ-UHFFFAOYSA-N
MW598.56 g/mol
LogP9.81
Rot. Bonds3

About 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 156881578) has the molecular formula C44H31BN2 and a molecular weight of 598.56 g/mol. Its IUPAC name is 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID156881578
Molecular FormulaC44H31BN2
Molecular Weight598.56 g/mol
Exact Mass598.26
IUPAC Name13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCc1cccc2c3cccc(C)c3n(B3c4ccccc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc3c54)c12
InChIInChI=1S/C44H31BN2/c1-28-13-11-19-34-35-20-12-14-29(2)43(35)47(42(28)34)45-38-21-9-10-22-41(38)46-40-24-23-32(30-15-5-3-6-16-30)25-36(40)37-26-33(27-39(45)44(37)46)31-17-7-4-8-18-31/h3-27H,1-2H3
InChIKeyBRIVNIYINUWXHQ-UHFFFAOYSA-N
XLogP9.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

5,10-diphenyl-13-(5-phenylindolo[3,2-c]carbazol-12-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 168759713
CID 156881672
CID 156881672
17,21-bis(2,6-dimethylphenyl)-9,14,24,29-tetraphenyl-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 167378412
16-[3,6-bis(2,6-dimethylphenyl)carbazol-9-yl]-4,9-bis(2,6-dimethylphenyl)-23,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 168725406
8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borahexacyclo[11.10.1.02,7.09,24.014,23.015,20]tetracosa-2,4,6,9(24),10,12,14(23),15,17,19,21-undecaene
CID 168759491
9,14,24,29-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6(11),7,9,12(34),13,15,18,22,24,26(33),27(32),28,30-pentadecaene
CID 176615375
5,13,21,29-tetraphenyl-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
CID 169073341
5-(4-carbazol-9-ylphenyl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3,6-dimethylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3,6-diphenylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene;5-(3-methyl-6-phenylcarbazol-9-yl)-1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
CID 158834731
4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
CID 169018737
6,11-diphenyl-17-(2,4,6-trimethylphenyl)-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 155637163
13-(1,8-dimethylcarbazol-9-yl)-4,11-dimethyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881660
4,16-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 169068731

Frequently Asked Questions

What is the IUPAC name of 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 156881578) is 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is Cc1cccc2c3cccc(C)c3n(B3c4ccccc4-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)cc3c54)c12.
What is the InChIKey of 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is BRIVNIYINUWXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31BN2/c1-28-13-11-19-34-35-20-12-14-29(2)43(35)47(42(28)34)45-38-21-9-10-22-41(38)46-40-24-23-32(30-15-5-3-6-16-30)25-36(40)37-26-33(27-39(45)44(37)46)31-17-7-4-8-18-31/h3-27H,1-2H3.
What are the key properties of 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 598.56 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,8-dimethylcarbazol-9-yl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 156881578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).