11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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

11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 171416580) has the molecular formula C116H72BN3 and a molecular weight of 1518.68 g/mol. Its IUPAC name is 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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	11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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	171416580
Molecular Formula	C116H72BN3
Molecular Weight	1518.68 g/mol
Exact Mass	1517.58
IUPAC Name	11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4cccc5c4-c4cc(-c6ccccc6)ccc4C54c5ccccc5-c5ccccc54)c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc(c42)N3c2cccc3c2-c2cc(-c4ccccc4)ccc2C32c3ccccc3-c3ccccc32)cc1
InChI	InChI=1S/C116H72BN3/c1-7-29-73(30-8-1)79-53-59-98-92(67-79)112-100(115(98)94-45-23-19-41-86(94)87-42-20-24-46-95(87)115)49-27-51-108(112)119-106-63-57-83(77-37-15-5-16-38-77)69-102(106)117-103-70-84(78-39-17-6-18-40-78)58-64-107(103)120(109-52-28-50-101-113(109)93-68-80(74-31-9-2-10-32-74)54-60-99(93)116(101)96-47-25-21-43-88(96)89-44-22-26-48-97(89)116)111-72-85(71-110(119)114(111)117)118-104-61-55-81(75-33-11-3-12-34-75)65-90(104)91-66-82(56-62-105(91)118)76-35-13-4-14-36-76/h1-72H
InChIKey	NUHIOHBEOIKBHJ-UHFFFAOYSA-N
XLogP	27.56
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.68
LogP ≤ 5	27.56
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-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 171416580) is 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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(-c2ccc3c(c2)B2c4cc(-c5ccccc5)ccc4N(c4cccc5c4-c4cc(-c6ccccc6)ccc4C54c5ccccc5-c5ccccc54)c4cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)cc(c42)N3c2cccc3c2-c2cc(-c4ccccc4)ccc2C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 NUHIOHBEOIKBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H72BN3/c1-7-29-73(30-8-1)79-53-59-98-92(67-79)112-100(115(98)94-45-23-19-41-86(94)87-42-20-24-46-95(87)115)49-27-51-108(112)119-106-63-57-83(77-37-15-5-16-38-77)69-102(106)117-103-70-84(78-39-17-6-18-40-78)58-64-107(103)120(109-52-28-50-101-113(109)93-68-80(74-31-9-2-10-32-74)54-60-99(93)116(101)96-47-25-21-43-88(96)89-44-22-26-48-97(89)116)111-72-85(71-110(119)114(111)117)118-104-61-55-81(75-33-11-3-12-34-75)65-90(104)91-66-82(56-62-105(91)118)76-35-13-4-14-36-76/h1-72H.

What are the key properties of 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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?

11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 1518.68 g/mol, XLogP of 27.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-diphenylcarbazol-9-yl)-4,18-diphenyl-8,14-bis(6-phenyl-9,9'-spirobi[fluorene]-4-yl)-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 171416580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).