11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C42H34BN3 — CID 174031398

IUPAC11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESC1=CCCC(N2c3ccccc3B3c4ccccc4N(C4C=CC=CC4)c4cc(N5c6ccccc6C6C=CC=CC65)cc2c43)=C1
InChIInChI=1S/C42H34BN3/c1-3-15-29(16-4-1)44-38-25-13-9-21-34(38)43-35-22-10-14-26-39(35)45(30-17-5-2-6-18-30)41-28-31(27-40(44)42(41)43)46-36-23-11-7-19-32(36)33-20-8-12-24-37(33)46/h1-5,7-15,17,19-29,32,36H,6,16,18H2
InChIKeyVWPNUEKGZPRFTQ-UHFFFAOYSA-N
MW591.57 g/mol
LogP7.95
Rot. Bonds3

About 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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 174031398) has the molecular formula C42H34BN3 and a molecular weight of 591.57 g/mol. Its IUPAC name is 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID174031398
Molecular FormulaC42H34BN3
Molecular Weight591.57 g/mol
Exact Mass591.28
IUPAC Name11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESC1=CCCC(N2c3ccccc3B3c4ccccc4N(C4C=CC=CC4)c4cc(N5c6ccccc6C6C=CC=CC65)cc2c43)=C1
InChIInChI=1S/C42H34BN3/c1-3-15-29(16-4-1)44-38-25-13-9-21-34(38)43-35-22-10-14-26-39(35)45(30-17-5-2-6-18-30)41-28-31(27-40(44)42(41)43)46-36-23-11-7-19-32(36)33-20-8-12-24-37(33)46/h1-5,7-15,17,19-29,32,36H,6,16,18H2
InChIKeyVWPNUEKGZPRFTQ-UHFFFAOYSA-N
XLogP7.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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

14-cyclohexa-1,3-dien-1-yl-4-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 163710189
8-cyclohexa-2,4-dien-1-yl-5-cyclohex-3-en-1-yl-11,14-diphenyl-8,14-diaza-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 174117135
11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174090186
11-(4a,9a-dihydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-5,17-bis(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174089262
10-cyclohexa-2,4-dien-1-yl-2-iodo-5-phenylphenazine
CID 70902512
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
15,25-di(carbazol-9-yl)-12,18,22,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23(35),24,26,30,32-tetradecaene
CID 170778525
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078

Frequently Asked Questions

What is the IUPAC name of 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 174031398) is 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is C1=CCCC(N2c3ccccc3B3c4ccccc4N(C4C=CC=CC4)c4cc(N5c6ccccc6C6C=CC=CC65)cc2c43)=C1.
What is the InChIKey of 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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 VWPNUEKGZPRFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BN3/c1-3-15-29(16-4-1)44-38-25-13-9-21-34(38)43-35-22-10-14-26-39(35)45(30-17-5-2-6-18-30)41-28-31(27-40(44)42(41)43)46-36-23-11-7-19-32(36)33-20-8-12-24-37(33)46/h1-5,7-15,17,19-29,32,36H,6,16,18H2.
What are the key properties of 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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 591.57 g/mol, XLogP of 7.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4a,9a-dihydrocarbazol-9-yl)-8-cyclohexa-1,3-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-8,14-diaza-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 174031398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).