5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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

About 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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

5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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 (PubChem CID 166005837) has the molecular formula C79H77BN4 and a molecular weight of 1093.32 g/mol. Its IUPAC name is 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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.

Molecular Properties

Compound Name	5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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
PubChem CID	166005837
Molecular Formula	C79H77BN4
Molecular Weight	1093.32 g/mol
Exact Mass	1092.62
IUPAC Name	5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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
SMILES	Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1
InChI	InChI=1S/C79H77BN4/c1-48-36-49(2)74(50(3)37-48)51-38-72-75-73(39-51)84(59-44-54(78(10,11)12)41-55(45-59)79(13,14)15)71-47-57(82-68-30-22-18-26-62(68)63-27-19-23-31-69(63)82)33-35-65(71)80(75)64-34-32-56(81-66-28-20-16-24-60(66)61-25-17-21-29-67(61)81)46-70(64)83(72)58-42-52(76(4,5)6)40-53(43-58)77(7,8)9/h16-47H,1-15H3
InChIKey	RFHXXWVNUINPDW-UHFFFAOYSA-N
XLogP	19.75
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1093.32
LogP ≤ 5	19.75
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-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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?

The IUPAC name of 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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 166005837) is 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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.

What is the SMILES notation for 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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?

The canonical SMILES for 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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 is Cc1cc(C)c(-c2cc3c4c(c2)N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-n5c6ccccc6c6ccccc65)ccc2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(C)c1.

What is the InChIKey of 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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?

The InChIKey is RFHXXWVNUINPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H77BN4/c1-48-36-49(2)74(50(3)37-48)51-38-72-75-73(39-51)84(59-44-54(78(10,11)12)41-55(45-59)79(13,14)15)71-47-57(82-68-30-22-18-26-62(68)63-27-19-23-31-69(63)82)33-35-65(71)80(75)64-34-32-56(81-66-28-20-16-24-60(66)61-25-17-21-29-67(61)81)46-70(64)83(72)58-42-52(76(4,5)6)40-53(43-58)77(7,8)9/h16-47H,1-15H3.

What are the key properties of 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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?

5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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 has a molecular weight of 1093.32 g/mol, XLogP of 19.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-(2,4,6-trimethylphenyl)-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 is sourced from PubChem (CID 166005837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).