5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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

5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177074818) has the molecular formula C102H66BN5 and a molecular weight of 1372.50 g/mol. Its IUPAC name is 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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	5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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	177074818
Molecular Formula	C102H66BN5
Molecular Weight	1372.50 g/mol
Exact Mass	1371.54
IUPAC Name	5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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	c1ccc(-c2cccc(-c3ccccc3)c2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5ccc(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1
InChI	InChI=1S/C102H66BN5/c1-5-27-67(28-6-1)78-41-25-42-79(68-29-7-2-8-30-68)100(78)71-51-55-73(56-52-71)104-96-63-75(106-90-45-19-13-35-82(90)83-36-14-20-46-91(83)106)59-61-88(96)103-89-62-60-76(107-92-47-21-15-37-84(92)85-38-16-22-48-93(85)107)64-97(89)105(99-66-77(65-98(104)102(99)103)108-94-49-23-17-39-86(94)87-40-18-24-50-95(87)108)74-57-53-72(54-58-74)101-80(69-31-9-3-10-32-69)43-26-44-81(101)70-33-11-4-12-34-70/h1-66H
InChIKey	LFYSOZLBQMXGGY-UHFFFAOYSA-N
XLogP	25.06
TPSA	21.27 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1372.50
LogP ≤ 5	25.06
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)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177074818) is 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 c1ccc(-c2cccc(-c3ccccc3)c2-c2ccc(N3c4cc(-n5c6ccccc6c6ccccc65)ccc4B4c5ccc(-n6c7ccccc7c7ccccc76)cc5N(c5ccc(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c5cc(-n6c7ccccc7c7ccccc76)cc3c54)cc2)cc1.

What is the InChIKey of 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 LFYSOZLBQMXGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H66BN5/c1-5-27-67(28-6-1)78-41-25-42-79(68-29-7-2-8-30-68)100(78)71-51-55-73(56-52-71)104-96-63-75(106-90-45-19-13-35-82(90)83-36-14-20-46-91(83)106)59-61-88(96)103-89-62-60-76(107-92-47-21-15-37-84(92)85-38-16-22-48-93(85)107)64-97(89)105(99-66-77(65-98(104)102(99)103)108-94-49-23-17-39-86(94)87-40-18-24-50-95(87)108)74-57-53-72(54-58-74)101-80(69-31-9-3-10-32-69)43-26-44-81(101)70-33-11-4-12-34-70/h1-66H.

What are the key properties of 5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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?

5,11,17-tri(carbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 1372.50 g/mol, XLogP of 25.06, 11 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)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177074818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).