11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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

C90H73BN2S2 — CID 171736875

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 171736875) has the molecular formula C90H73BN2S2 and a molecular weight of 1257.53 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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: 171736875
• Molecular Formula: C90H73BN2S2
• Molecular Weight: 1257.53 g/mol
• Exact Mass: 1256.53
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4cccc5c4sc4ccccc45)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C90H73BN2S2/c1-88(2,3)62-50-71(56-28-14-10-15-29-56)84(72(51-62)57-30-16-11-17-31-57)92-77-46-44-60(65-38-26-40-69-67-36-22-24-42-81(67)94-86(65)69)48-75(77)91-76-49-61(66-39-27-41-70-68-37-23-25-43-82(68)95-87(66)70)45-47-78(76)93(80-55-64(90(7,8)9)54-79(92)83(80)91)85-73(58-32-18-12-19-33-58)52-63(89(4,5)6)53-74(85)59-34-20-13-21-35-59/h10-55H,1-9H3
• InChIKey: WCLHYDZHUKJBIU-UHFFFAOYSA-N
• XLogP: 24.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1257.53
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 171736875) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4cccc5c4sc4ccccc45)cc3B3c4cc(-c5cccc6c5sc5ccccc56)ccc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 WCLHYDZHUKJBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H73BN2S2/c1-88(2,3)62-50-71(56-28-14-10-15-29-56)84(72(51-62)57-30-16-11-17-31-57)92-77-46-44-60(65-38-26-40-69-67-36-22-24-42-81(67)94-86(65)69)48-75(77)91-76-49-61(66-39-27-41-70-68-37-23-25-43-82(68)95-87(66)70)45-47-78(76)93(80-55-64(90(7,8)9)54-79(92)83(80)91)85-73(58-32-18-12-19-33-58)52-63(89(4,5)6)53-74(85)59-34-20-13-21-35-59/h10-55H,1-9H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 1257.53 g/mol, XLogP of 24.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-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 171736875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).