11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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

C104H116BN3 — CID 171425446

About 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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

11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 171425446) has the molecular formula C104H116BN3 and a molecular weight of 1418.90 g/mol. Its IUPAC name is 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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: 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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: 171425446
• Molecular Formula: C104H116BN3
• Molecular Weight: 1418.90 g/mol
• Exact Mass: 1417.93
• IUPAC Name: 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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)c1cc(-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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H116BN3/c1-95(2,3)71-35-45-88-80(57-71)81-58-72(96(4,5)6)36-46-89(81)108(88)79-59-92-94-93(60-79)107(78-39-29-64(30-40-78)66-32-42-83-85(52-66)104(25,26)62-102(83,21)22)91-54-68(70-49-75(99(13,14)15)56-76(50-70)100(16,17)18)34-44-87(91)105(94)86-43-33-67(69-47-73(97(7,8)9)55-74(48-69)98(10,11)12)53-90(86)106(92)77-37-27-63(28-38-77)65-31-41-82-84(51-65)103(23,24)61-101(82,19)20/h27-60H,61-62H2,1-26H3
• InChIKey: XVILICLKLJJZMW-UHFFFAOYSA-N
• XLogP: 27.24
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.90
LogP ≤ 5	27.24
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 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 171425446) is 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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)c1cc(-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(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CC4(C)C)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 XVILICLKLJJZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H116BN3/c1-95(2,3)71-35-45-88-80(57-71)81-58-72(96(4,5)6)36-46-89(81)108(88)79-59-92-94-93(60-79)107(78-39-29-64(30-40-78)66-32-42-83-85(52-66)104(25,26)62-102(83,21)22)91-54-68(70-49-75(99(13,14)15)56-76(50-70)100(16,17)18)34-44-87(91)105(94)86-43-33-67(69-47-73(97(7,8)9)55-74(48-69)98(10,11)12)53-90(86)106(92)77-37-27-63(28-38-77)65-31-41-82-84(51-65)103(23,24)61-101(82,19)20/h27-60H,61-62H2,1-26H3.

What are the key properties of 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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?

11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 1418.90 g/mol, XLogP of 27.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,6-ditert-butylcarbazol-9-yl)-5,17-bis(3,5-ditert-butylphenyl)-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 171425446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).