4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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

4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115225) has the molecular formula C78H47BN4O2 and a molecular weight of 1083.07 g/mol. Its IUPAC name is 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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	4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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	177115225
Molecular Formula	C78H47BN4O2
Molecular Weight	1083.07 g/mol
Exact Mass	1082.38
IUPAC Name	4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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	c1ccc(N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccccc4-c4ccc5oc6ccccc6c5c4)c4cccc2c43)c(-c2ccc3oc4ccccc4c3c2)c1
InChI	InChI=1S/C78H47BN4O2/c1-9-26-64(52(18-1)48-36-42-76-60(44-48)58-24-7-15-34-74(58)84-76)82-70-40-38-50(80-66-28-11-3-20-54(66)55-21-4-12-29-67(55)80)46-62(70)79-63-47-51(81-68-30-13-5-22-56(68)57-23-6-14-31-69(57)81)39-41-71(63)83(73-33-17-32-72(82)78(73)79)65-27-10-2-19-53(65)49-37-43-77-61(45-49)59-25-8-16-35-75(59)85-77/h1-47H
InChIKey	IAVBLSJSSVTEAY-UHFFFAOYSA-N
XLogP	19.10
TPSA	42.62 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.07
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115225) is 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 c1ccc(N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3c4cc(-n5c6ccccc6c6ccccc65)ccc4N(c4ccccc4-c4ccc5oc6ccccc6c5c4)c4cccc2c43)c(-c2ccc3oc4ccccc4c3c2)c1.

What is the InChIKey of 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 IAVBLSJSSVTEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H47BN4O2/c1-9-26-64(52(18-1)48-36-42-76-60(44-48)58-24-7-15-34-74(58)84-76)82-70-40-38-50(80-66-28-11-3-20-54(66)55-21-4-12-29-67(55)80)46-62(70)79-63-47-51(81-68-30-13-5-22-56(68)57-23-6-14-31-69(57)81)39-41-71(63)83(73-33-17-32-72(82)78(73)79)65-27-10-2-19-53(65)49-37-43-77-61(45-49)59-25-8-16-35-75(59)85-77/h1-47H.

What are the key properties of 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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?

4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 1083.07 g/mol, XLogP of 19.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(carbazol-9-yl)-8,14-bis(2-dibenzofuran-2-ylphenyl)-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 177115225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).