11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C40H31BN2O — CID 146796911

IUPAC11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc(C)cc(N2c3cc(C)cc(C)c3B3c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1
InChIInChI=1S/C40H31BN2O/c1-24-17-25(2)20-28(19-24)43-35-21-26(3)18-27(4)39(35)41-32-13-7-10-16-37(32)44-38-23-29(22-36(43)40(38)41)42-33-14-8-5-11-30(33)31-12-6-9-15-34(31)42/h5-23H,1-4H3
InChIKeyRXASTZDDFIYWRW-UHFFFAOYSA-N
MW566.51 g/mol
LogP8.42
Rot. Bonds2

About 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 146796911) has the molecular formula C40H31BN2O and a molecular weight of 566.51 g/mol. Its IUPAC name is 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID146796911
Molecular FormulaC40H31BN2O
Molecular Weight566.51 g/mol
Exact Mass566.25
IUPAC Name11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc(C)cc(N2c3cc(C)cc(C)c3B3c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1
InChIInChI=1S/C40H31BN2O/c1-24-17-25(2)20-28(19-24)43-35-21-26(3)18-27(4)39(35)41-32-13-7-10-16-37(32)44-38-23-29(22-36(43)40(38)41)42-33-14-8-5-11-30(33)31-12-6-9-15-34(31)42/h5-23H,1-4H3
InChIKeyRXASTZDDFIYWRW-UHFFFAOYSA-N
XLogP8.42
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.51
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146995169
5-carbazol-9-yl-3-methyl-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 163862200
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
18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene
CID 159809287
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)-3,6-dimethylcarbazole
CID 163727345
22,28-bis(3,5-dimethylphenyl)-25-(3,6-dioctylcarbazol-9-yl)-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
CID 169037978
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)-1-(3-methylcarbazol-9-yl)carbazole
CID 174112037
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
15,25,35-tri(carbazol-9-yl)-18,28,32-tris(2,6-difluorophenyl)-12,22,38-trioxa-18,28,32-triaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162714256
25-carbazol-9-yl-N,N,18,22-tetraphenyl-12,28-dioxa-18,20,22-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine
CID 156680711
25-tert-butyl-15-carbazol-9-yl-28-phenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 161253765
7-phenyl-18-(2,4,6-trimethylphenyl)-11-oxa-1,7,29-triaza-18,22,36-triboratridecacyclo[35.10.1.12,6.03,36.04,29.05,22.08,21.010,19.012,17.023,28.030,35.041,48.042,47]nonatetraconta-2(49),3,5,8,10(19),12,14,16,20,23,25,27,30,32,34,37(48),38,40,42,44,46-henicosaene
CID 159578112

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 146796911) is 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc(C)cc(N2c3cc(C)cc(C)c3B3c4ccccc4Oc4cc(-n5c6ccccc6c6ccccc65)cc2c43)c1.
What is the InChIKey of 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is RXASTZDDFIYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2O/c1-24-17-25(2)20-28(19-24)43-35-21-26(3)18-27(4)39(35)41-32-13-7-10-16-37(32)44-38-23-29(22-36(43)40(38)41)42-33-14-8-5-11-30(33)31-12-6-9-15-34(31)42/h5-23H,1-4H3.
What are the key properties of 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 566.51 g/mol, XLogP of 8.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 146796911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).