5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

C96H100BN3 — CID 171425862

About 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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

5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425862) has the molecular formula C96H100BN3 and a molecular weight of 1306.69 g/mol. Its IUPAC name is 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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: 171425862
• Molecular Formula: C96H100BN3
• Molecular Weight: 1306.69 g/mol
• Exact Mass: 1305.80
• IUPAC Name: 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3ccc(C(C)(C)C)cc3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc1
• InChI: InChI=1S/C96H100BN3/c1-89(2,3)67-33-21-59(22-34-67)65-31-45-80-84(51-65)98(71-39-25-61(26-40-71)63-29-43-76-78(49-63)95(17,18)57-93(76,13)14)86-55-73(100-82-47-37-69(91(7,8)9)53-74(82)75-54-70(92(10,11)12)38-48-83(75)100)56-87-88(86)97(80)81-46-32-66(60-23-35-68(36-24-60)90(4,5)6)52-85(81)99(87)72-41-27-62(28-42-72)64-30-44-77-79(50-64)96(19,20)58-94(77,15)16/h21-56H,57-58H2,1-20H3
• InChIKey: OHQXCFFMGRQPQK-UHFFFAOYSA-N
• XLogP: 24.64
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1306.69
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425862) is 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CC5(C)C)cc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3ccc(C(C)(C)C)cc3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc1.

What is the InChIKey of 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 OHQXCFFMGRQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H100BN3/c1-89(2,3)67-33-21-59(22-34-67)65-31-45-80-84(51-65)98(71-39-25-61(26-40-71)63-29-43-76-78(49-63)95(17,18)57-93(76,13)14)86-55-73(100-82-47-37-69(91(7,8)9)53-74(82)75-54-70(92(10,11)12)38-48-83(75)100)56-87-88(86)97(80)81-46-32-66(60-23-35-68(36-24-60)90(4,5)6)52-85(81)99(87)72-41-27-62(28-42-72)64-30-44-77-79(50-64)96(19,20)58-94(77,15)16/h21-56H,57-58H2,1-20H3.

What are the key properties of 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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?

5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 1306.69 g/mol, XLogP of 24.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[4-(1,1,3,3-tetramethyl-2H-inden-5-yl)phenyl]-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 171425862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).