8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C35H29BN2 — CID 156881705

IUPAC8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cccc2c3cccc(C)c3n(B3c4ccccc4N4c5ccccc5C(C)(C)c5cccc3c54)c12
InChIInChI=1S/C35H29BN2/c1-22-12-9-14-24-25-15-10-13-23(2)33(25)38(32(22)24)36-28-18-6-8-21-31(28)37-30-20-7-5-16-26(30)35(3,4)27-17-11-19-29(36)34(27)37/h5-21H,1-4H3
InChIKeyPFKBXYQNCOWORX-UHFFFAOYSA-N
MW488.44 g/mol
LogP7.49
Rot. Bonds1

About 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 156881705) has the molecular formula C35H29BN2 and a molecular weight of 488.44 g/mol. Its IUPAC name is 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID156881705
Molecular FormulaC35H29BN2
Molecular Weight488.44 g/mol
Exact Mass488.24
IUPAC Name8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1cccc2c3cccc(C)c3n(B3c4ccccc4N4c5ccccc5C(C)(C)c5cccc3c54)c12
InChIInChI=1S/C35H29BN2/c1-22-12-9-14-24-25-15-10-13-23(2)33(25)38(32(22)24)36-28-18-6-8-21-31(28)37-30-20-7-5-16-26(30)35(3,4)27-17-11-19-29(36)34(27)37/h5-21H,1-4H3
InChIKeyPFKBXYQNCOWORX-UHFFFAOYSA-N
XLogP7.49
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

14,14-dimethyl-8-(1,3,6,8-tetraphenylcarbazol-9-yl)-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 158972005
10-[10-(9,9-dimethylacridin-10-yl)anthracen-9-yl]-9,9-dimethylacridine
CID 59399619
30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
CID 174126630
12,12,28,28-tetramethyl-18,22-bis(2,4,6-trimethylphenyl)-1,5-diaza-18,22-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 155605463
20,20-dimethyl-3-thia-13,27-diaza-26-boradodecacyclo[24.16.1.113,21.127,38.02,10.04,9.012,43.014,19.028,37.029,34.025,45.042,44]pentatetraconta-1,4,6,8,10,12(43),14,16,18,21,23,25(45),28(37),29,31,33,35,38(44),39,41-icosaene
CID 174017338
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
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
9,9,17-trimethyl-2,25-diaza-1-boranonacyclo[16.13.2.12,10.03,8.015,32.019,24.025,33.026,31.014,34]tetratriaconta-3,5,7,10,12,14(34),15(32),16,18(33),19,21,23,26,28,30-pentadecaene
CID 174113255
14,14-dimethyl-8-phenyl-1,8-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 118443210
7,7,32,32-tetramethyl-17-pentyl-14,34-diaza-1-boradecacyclo[17.15.1.12,6.120,24.08,13.015,35.025,33.026,31.014,37.034,36]heptatriaconta-2(37),3,5,8,10,12,15,17,19(35),20,22,24(36),25(33),26,28,30-hexadecaene
CID 174014694
7,7-dimethyl-17-oxa-14,42-diaza-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.034,39.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32,34,36,38,40-icosaene
CID 174016781
13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 12555402

Frequently Asked Questions

What is the IUPAC name of 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 156881705) is 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1cccc2c3cccc(C)c3n(B3c4ccccc4N4c5ccccc5C(C)(C)c5cccc3c54)c12.
What is the InChIKey of 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is PFKBXYQNCOWORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BN2/c1-22-12-9-14-24-25-15-10-13-23(2)33(25)38(32(22)24)36-28-18-6-8-21-31(28)37-30-20-7-5-16-26(30)35(3,4)27-17-11-19-29(36)34(27)37/h5-21H,1-4H3.
What are the key properties of 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 488.44 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,8-dimethylcarbazol-9-yl)-14,14-dimethyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 156881705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).