8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]

C54H35B2N3 — CID 164766598

IUPAC8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
SMILESc1ccc(N2c3ccccc3B3c4ccccc4C4(c5ccccc5B(c5ccc6c7ccccc7n(-c7ccncc7)c6c5)c5ccccc54)c4cccc2c43)cc1
InChIInChI=1S/C54H35B2N3/c1-2-15-37(16-3-1)59-50-27-13-11-25-48(50)56-47-24-10-7-20-43(47)54(44-21-14-28-51(59)53(44)56)41-18-5-8-22-45(41)55(46-23-9-6-19-42(46)54)36-29-30-40-39-17-4-12-26-49(39)58(52(40)35-36)38-31-33-57-34-32-38/h1-35H
InChIKeyUWKGVKLWXOPPNX-UHFFFAOYSA-N
MW747.52 g/mol
LogP8.00
Rot. Bonds3

About 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]

8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] (PubChem CID 164766598) has the molecular formula C54H35B2N3 and a molecular weight of 747.52 g/mol. Its IUPAC name is 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine].

Molecular Properties

Compound Name8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
PubChem CID164766598
Molecular FormulaC54H35B2N3
Molecular Weight747.52 g/mol
Exact Mass747.30
IUPAC Name8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
SMILESc1ccc(N2c3ccccc3B3c4ccccc4C4(c5ccccc5B(c5ccc6c7ccccc7n(-c7ccncc7)c6c5)c5ccccc54)c4cccc2c43)cc1
InChIInChI=1S/C54H35B2N3/c1-2-15-37(16-3-1)59-50-27-13-11-25-48(50)56-47-24-10-7-20-43(47)54(44-21-14-28-51(59)53(44)56)41-18-5-8-22-45(41)55(46-23-9-6-19-42(46)54)36-29-30-40-39-17-4-12-26-49(39)58(52(40)35-36)38-31-33-57-34-32-38/h1-35H
InChIKeyUWKGVKLWXOPPNX-UHFFFAOYSA-N
XLogP8.00
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.52
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] with MolForge

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Related Compounds

5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
CID 164766541
2,5-diphenyl-10-(9-pyridin-2-ylcarbazol-2-yl)benzo[b][1,4]benzazaborinine
CID 140630593
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-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 164936300
N,8,14-triphenyl-N-(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),15,17,19-nonaen-5-amine
CID 140856051
8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-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 169076810
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-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 153497436

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]?
The IUPAC name of 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] (CID 164766598) is 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine].
What is the SMILES notation for 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]?
The canonical SMILES for 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] is c1ccc(N2c3ccccc3B3c4ccccc4C4(c5ccccc5B(c5ccc6c7ccccc7n(-c7ccncc7)c6c5)c5ccccc54)c4cccc2c43)cc1.
What is the InChIKey of 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]?
The InChIKey is UWKGVKLWXOPPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35B2N3/c1-2-15-37(16-3-1)59-50-27-13-11-25-48(50)56-47-24-10-7-20-43(47)54(44-21-14-28-51(59)53(44)56)41-18-5-8-22-45(41)55(46-23-9-6-19-42(46)54)36-29-30-40-39-17-4-12-26-49(39)58(52(40)35-36)38-31-33-57-34-32-38/h1-35H.
What are the key properties of 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]?
8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] has a molecular weight of 747.52 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine] is sourced from PubChem (CID 164766598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).