11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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

C90H75BCl2N2 — CID 177265867

About 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 177265867) has the molecular formula C90H75BCl2N2 and a molecular weight of 1266.32 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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: 177265867
• Molecular Formula: C90H75BCl2N2
• Molecular Weight: 1266.32 g/mol
• Exact Mass: 1264.54
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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: CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3cc(Cl)ccc3B3c4ccc(Cl)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C90H75BCl2N2/c1-88(2,3)70-50-75(66-38-22-34-62(46-66)58-26-14-10-15-27-58)86(76(51-70)67-39-23-35-63(47-67)59-28-16-11-17-29-59)94-81-56-73(92)42-44-79(81)91-80-45-43-74(93)57-82(80)95(84-55-72(90(7,8)9)54-83(94)85(84)91)87-77(68-40-24-36-64(48-68)60-30-18-12-19-31-60)52-71(89(4,5)6)53-78(87)69-41-25-37-65(49-69)61-32-20-13-21-33-61/h10-57H,1-9H3
• InChIKey: SNOKOAXNXICOCK-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.32
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 177265867) is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 CC(C)(C)c1cc(-c2cccc(-c3ccccc3)c2)c(N2c3cc(Cl)ccc3B3c4ccc(Cl)cc4N(c4c(-c5cccc(-c6ccccc6)c5)cc(C(C)(C)C)cc4-c4cccc(-c5ccccc5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 SNOKOAXNXICOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H75BCl2N2/c1-88(2,3)70-50-75(66-38-22-34-62(46-66)58-26-14-10-15-27-58)86(76(51-70)67-39-23-35-63(47-67)59-28-16-11-17-29-59)94-81-56-73(92)42-44-79(81)91-80-45-43-74(93)57-82(80)95(84-55-72(90(7,8)9)54-83(94)85(84)91)87-77(68-40-24-36-64(48-68)60-30-18-12-19-31-60)52-71(89(4,5)6)53-78(87)69-41-25-37-65(49-69)61-32-20-13-21-33-61/h10-57H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 1266.32 g/mol, XLogP of 24.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-5,17-dichloro-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 177265867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).