5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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

5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 166009245) has the molecular formula C90H58BN5 and a molecular weight of 1220.30 g/mol. Its IUPAC name is 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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	5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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	166009245
Molecular Formula	C90H58BN5
Molecular Weight	1220.30 g/mol
Exact Mass	1219.48
IUPAC Name	5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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(-c2ccccc2N2c3cc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4)cc3B3c4cc(-c5ccccc5)c(-n5c6ccccc6c6ccccc65)cc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
InChI	InChI=1S/C90H58BN5/c1-5-29-59(30-6-1)64-37-13-21-45-76(64)95-86-57-84(93-80-49-25-17-41-68(80)69-42-18-26-50-81(69)93)72(61-33-9-3-10-34-61)55-74(86)91-75-56-73(62-35-11-4-12-36-62)85(94-82-51-27-19-43-70(82)71-44-20-28-52-83(71)94)58-87(75)96(77-46-22-14-38-65(77)60-31-7-2-8-32-60)89-54-63(53-88(95)90(89)91)92-78-47-23-15-39-66(78)67-40-16-24-48-79(67)92/h1-58H
InChIKey	WKJANGWFPWHYGI-UHFFFAOYSA-N
XLogP	21.73
TPSA	21.27 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.30
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 166009245) is 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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(-c2ccccc2N2c3cc(-n4c5ccccc5c5ccccc54)c(-c4ccccc4)cc3B3c4cc(-c5ccccc5)c(-n5c6ccccc6c6ccccc65)cc4N(c4ccccc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 WKJANGWFPWHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H58BN5/c1-5-29-59(30-6-1)64-37-13-21-45-76(64)95-86-57-84(93-80-49-25-17-41-68(80)69-42-18-26-50-81(69)93)72(61-33-9-3-10-34-61)55-74(86)91-75-56-73(62-35-11-4-12-36-62)85(94-82-51-27-19-43-70(82)71-44-20-28-52-83(71)94)58-87(75)96(77-46-22-14-38-65(77)60-31-7-2-8-32-60)89-54-63(53-88(95)90(89)91)92-78-47-23-15-39-66(78)67-40-16-24-48-79(67)92/h1-58H.

What are the key properties of 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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?

5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 1220.30 g/mol, XLogP of 21.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tri(carbazol-9-yl)-4,18-diphenyl-8,14-bis(2-phenylphenyl)-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 166009245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).