14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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

C49H33BN2 — CID 165102543

IUPAC14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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
SMILESc1ccc(C2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cccc5c4c4ccccc4n5-c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C49H33BN2/c1-3-17-33(18-4-1)47-37-22-7-10-26-40(37)50-41-27-11-14-30-44(41)52(46-32-16-25-39(47)49(46)50)42-28-12-8-21-35(42)36-24-15-31-45-48(36)38-23-9-13-29-43(38)51(45)34-19-5-2-6-20-34/h1-32,47H
InChIKeyXZVUOQFKKSOIKX-UHFFFAOYSA-N
MW660.63 g/mol
LogP10.24
Rot. Bonds4

About 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 (PubChem CID 165102543) has the molecular formula C49H33BN2 and a molecular weight of 660.63 g/mol. Its IUPAC name is 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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.

Molecular Properties

Compound Name14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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
PubChem CID165102543
Molecular FormulaC49H33BN2
Molecular Weight660.63 g/mol
Exact Mass660.27
IUPAC Name14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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
SMILESc1ccc(C2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cccc5c4c4ccccc4n5-c4ccccc4)c4cccc2c43)cc1
InChIInChI=1S/C49H33BN2/c1-3-17-33(18-4-1)47-37-22-7-10-26-40(37)50-41-27-11-14-30-44(41)52(46-32-16-25-39(47)49(46)50)42-28-12-8-21-35(42)36-24-15-31-45-48(36)38-23-9-13-29-43(38)51(45)34-19-5-2-6-20-34/h1-32,47H
InChIKeyXZVUOQFKKSOIKX-UHFFFAOYSA-N
XLogP10.24
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.63
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 with MolForge

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Related Compounds

8,14-bis[4-(2,3-diphenylindol-1-yl)phenyl]-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 174251025
5-[2-[4-(8,14-diphenyl-8-aza-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)phenyl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 155785322
3,11-diphenyl-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 171720851
1-carbazol-9-yl-5-[2-(9H-fluoren-9-yl)phenyl]-9-phenylcarbazole
CID 166002984
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
4-phenyl-9-(9-phenyl-9H-fluoren-3-yl)carbazole
CID 171458068
16,29-diphenyl-16,20,26-triaza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.010,15.021,45.027,39.028,36.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7(19),8,10,12,14,17,21(45),22,24,27(39),28(36),30,32,34,37,40,42,44(46)-henicosaene
CID 174121288
21,27,38,42,53,59-hexakis-phenyl-7-oxa-14,21,27,38,42,59-hexaza-1,17,34,46-tetraboraoctadecacyclo[39.21.1.12,6.122,26.146,54.08,13.012,17.015,63.016,39.018,37.020,35.028,33.043,62.045,60.047,52.014,66.034,65.058,64]hexahexaconta-2(66),3,5,8,10,12,15(63),16(39),18,20(35),22,24,26(65),28,30,32,36,40,43,45(60),47,49,51,54(64),55,57,61-heptacosaene
CID 170544316
4-(4-fluoranthen-3-ylnaphthalen-1-yl)-9-phenylcarbazole
CID 122434619
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
4-phenyl-9-[2-[4-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazole
CID 166037163
[4-(8,14-diphenyl-8-aza-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)phenyl]-trimethylsilane
CID 162700916

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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?
The IUPAC name of 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 165102543) is 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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.
What is the SMILES notation for 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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?
The canonical SMILES for 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 is c1ccc(C2c3ccccc3B3c4ccccc4N(c4ccccc4-c4cccc5c4c4ccccc4n5-c4ccccc4)c4cccc2c43)cc1.
What is the InChIKey of 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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?
The InChIKey is XZVUOQFKKSOIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33BN2/c1-3-17-33(18-4-1)47-37-22-7-10-26-40(37)50-41-27-11-14-30-44(41)52(46-32-16-25-39(47)49(46)50)42-28-12-8-21-35(42)36-24-15-31-45-48(36)38-23-9-13-29-43(38)51(45)34-19-5-2-6-20-34/h1-32,47H.
What are the key properties of 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 has a molecular weight of 660.63 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-8-[2-(9-phenylcarbazol-4-yl)phenyl]-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 is sourced from PubChem (CID 165102543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).