11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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 169282242) has the molecular formula C85H57BN2 and a molecular weight of 1117.22 g/mol. Its IUPAC name is 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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	169282242
Molecular Formula	C85H57BN2
Molecular Weight	1117.22 g/mol
Exact Mass	1116.46
IUPAC Name	11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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(-c2ccc(N3c4ccc(-c5ccccc5-c5ccccc5)cc4B4c5cc(-c6ccccc6-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc3c54)cc2)cc1
InChI	InChI=1S/C85H57BN2/c1-6-24-58(25-7-1)60-42-48-68(49-43-60)87-80-52-46-64(72-36-18-16-34-70(72)62-28-10-3-11-29-62)54-78(80)86-79-55-65(73-37-19-17-35-71(73)63-30-12-4-13-31-63)47-53-81(79)88(69-50-44-61(45-51-69)59-26-8-2-9-27-59)83-57-67(56-82(87)84(83)86)85(66-32-14-5-15-33-66)76-40-22-20-38-74(76)75-39-21-23-41-77(75)85/h1-57H
InChIKey	VHJRTWZHGCWPOX-UHFFFAOYSA-N
XLogP	20.13
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	10
Heavy Atoms	88
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.22
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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 169282242) is 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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(-c2ccc(N3c4ccc(-c5ccccc5-c5ccccc5)cc4B4c5cc(-c6ccccc6-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5cc(C6(c7ccccc7)c7ccccc7-c7ccccc76)cc3c54)cc2)cc1.

What is the InChIKey of 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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 VHJRTWZHGCWPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H57BN2/c1-6-24-58(25-7-1)60-42-48-68(49-43-60)87-80-52-46-64(72-36-18-16-34-70(72)62-28-10-3-11-29-62)54-78(80)86-79-55-65(73-37-19-17-35-71(73)63-30-12-4-13-31-63)47-53-81(79)88(69-50-44-61(45-51-69)59-26-8-2-9-27-59)83-57-67(56-82(87)84(83)86)85(66-32-14-5-15-33-66)76-40-22-20-38-74(76)75-39-21-23-41-77(75)85/h1-57H.

What are the key properties of 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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 1117.22 g/mol, XLogP of 20.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(9-phenylfluoren-9-yl)-4,18-bis(2-phenylphenyl)-8,14-bis(4-phenylphenyl)-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 169282242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).