11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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

C104H95BN4 — CID 176628057

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 176628057) has the molecular formula C104H95BN4 and a molecular weight of 1411.74 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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: 176628057
• Molecular Formula: C104H95BN4
• Molecular Weight: 1411.74 g/mol
• Exact Mass: 1410.76
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H95BN4/c1-100(2,3)72-55-71(56-73(58-72)101(4,5)6)70-49-52-86-91(57-70)108(97-82(66-35-21-16-22-36-66)59-74(102(7,8)9)60-83(97)67-37-23-17-24-38-67)93-63-76(104(13,14)15)64-94-96(93)105(86)87-53-50-78(65-92(87)109(94)98-84(68-39-25-18-26-40-68)61-75(103(10,11)12)62-85(98)69-41-27-19-28-42-69)107-88-47-33-31-45-79(88)80-51-54-90-95(99(80)107)81-46-32-34-48-89(81)106(90)77-43-29-20-30-44-77/h16-65H,1-15H3
• InChIKey: NSOUPBZQDAPOQB-UHFFFAOYSA-N
• XLogP: 26.79
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1411.74
LogP ≤ 5	26.79
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)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 176628057) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 CC(C)(C)c1cc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 NSOUPBZQDAPOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H95BN4/c1-100(2,3)72-55-71(56-73(58-72)101(4,5)6)70-49-52-86-91(57-70)108(97-82(66-35-21-16-22-36-66)59-74(102(7,8)9)60-83(97)67-37-23-17-24-38-67)93-63-76(104(13,14)15)64-94-96(93)105(86)87-53-50-78(65-92(87)109(94)98-84(68-39-25-18-26-40-68)61-75(103(10,11)12)62-85(98)69-41-27-19-28-42-69)107-88-47-33-31-45-79(88)80-51-54-90-95(99(80)107)81-46-32-34-48-89(81)106(90)77-43-29-20-30-44-77/h16-65H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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?

11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 1411.74 g/mol, XLogP of 26.79, 9 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)-5-(3,5-ditert-butylphenyl)-17-(5-phenylindolo[3,2-c]carbazol-12-yl)-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 176628057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).