5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 172531099) has the molecular formula C76H79BN4 and a molecular weight of 1059.31 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name	5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID	172531099
Molecular Formula	C76H79BN4
Molecular Weight	1059.31 g/mol
Exact Mass	1058.64
IUPAC Name	5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILES	Cc1cc(C)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1
InChI	InChI=1S/C76H79BN4/c1-44-34-46(3)71(47(4)35-44)80-66-20-19-21-67-70(66)77(60-28-26-54(42-68(60)80)78-62-30-22-50(73(7,8)9)38-56(62)57-39-51(74(10,11)12)23-31-63(57)78)61-29-27-55(43-69(61)81(67)72-48(5)36-45(2)37-49(72)6)79-64-32-24-52(75(13,14)15)40-58(64)59-41-53(76(16,17)18)25-33-65(59)79/h19-43H,1-18H3
InChIKey	SLFZEQTZIVLKSM-UHFFFAOYSA-N
XLogP	19.00
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.31
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 172531099) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1cc(C)c(N2c3cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is SLFZEQTZIVLKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H79BN4/c1-44-34-46(3)71(47(4)35-44)80-66-20-19-21-67-70(66)77(60-28-26-54(42-68(60)80)78-62-30-22-50(73(7,8)9)38-56(62)57-39-51(74(10,11)12)23-31-63(57)78)61-29-27-55(43-69(61)81(67)72-48(5)36-45(2)37-49(72)6)79-64-32-24-52(75(13,14)15)40-58(64)59-41-53(76(16,17)18)25-33-65(59)79/h19-43H,1-18H3.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1059.31 g/mol, XLogP of 19.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 172531099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).