11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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

About 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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

11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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 (PubChem CID 171728769) has the molecular formula C62H48BN3 and a molecular weight of 845.90 g/mol. Its IUPAC name is 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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.

Molecular Properties

Compound Name	11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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
PubChem CID	171728769
Molecular Formula	C62H48BN3
Molecular Weight	845.90 g/mol
Exact Mass	845.39
IUPAC Name	11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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
SMILES	c1ccc(-c2cc3c(cc2N2c4ccccc4B4c5ccccc5N(c5cc6c(cc5-c5ccccc5)CCCC6)c5cc(-n6c7ccccc7c7ccccc76)cc2c54)CCCC3)cc1
InChI	InChI=1S/C62H48BN3/c1-3-19-41(20-4-1)50-35-43-23-7-9-25-45(43)37-58(50)65-56-33-17-13-29-52(56)63-53-30-14-18-34-57(53)66(59-38-46-26-10-8-24-44(46)36-51(59)42-21-5-2-6-22-42)61-40-47(39-60(65)62(61)63)64-54-31-15-11-27-48(54)49-28-12-16-32-55(49)64/h1-6,11-22,27-40H,7-10,23-26H2
InChIKey	HQTCBTSGGHZXPW-UHFFFAOYSA-N
XLogP	13.96
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.90
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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?

The IUPAC name of 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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 171728769) is 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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.

What is the SMILES notation for 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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?

The canonical SMILES for 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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 is c1ccc(-c2cc3c(cc2N2c4ccccc4B4c5ccccc5N(c5cc6c(cc5-c5ccccc5)CCCC6)c5cc(-n6c7ccccc7c7ccccc76)cc2c54)CCCC3)cc1.

What is the InChIKey of 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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?

The InChIKey is HQTCBTSGGHZXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48BN3/c1-3-19-41(20-4-1)50-35-43-23-7-9-25-45(43)37-58(50)65-56-33-17-13-29-52(56)63-53-30-14-18-34-57(53)66(59-38-46-26-10-8-24-44(46)36-51(59)42-21-5-2-6-22-42)61-40-47(39-60(65)62(61)63)64-54-31-15-11-27-48(54)49-28-12-16-32-55(49)64/h1-6,11-22,27-40H,7-10,23-26H2.

What are the key properties of 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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?

11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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 has a molecular weight of 845.90 g/mol, XLogP of 13.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-8,14-bis(3-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl)-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 is sourced from PubChem (CID 171728769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).