5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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

C100H99BN4 — CID 171425594

About 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425594) has the molecular formula C100H99BN4 and a molecular weight of 1367.73 g/mol. Its IUPAC name is 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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: 171425594
• Molecular Formula: C100H99BN4
• Molecular Weight: 1367.73 g/mol
• Exact Mass: 1366.80
• IUPAC Name: 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
• InChI: InChI=1S/C100H99BN4/c1-94(2,3)68-34-26-64(27-35-68)67-56-91-93-92(57-67)103(72-40-30-63(31-41-72)66-33-45-80-82(55-66)100(16,17)53-51-98(80,12)13)90-61-74(105-86-25-21-19-23-76(86)78-59-70(96(7,8)9)37-49-88(78)105)43-47-84(90)101(93)83-46-42-73(104-85-24-20-18-22-75(85)77-58-69(95(4,5)6)36-48-87(77)104)60-89(83)102(91)71-38-28-62(29-39-71)65-32-44-79-81(54-65)99(14,15)52-50-97(79,10)11/h18-49,54-61H,50-53H2,1-17H3
• InChIKey: HZJIYKKDFWKNQS-UHFFFAOYSA-N
• XLogP: 25.55
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1367.73
LogP ≤ 5	25.55
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 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425594) is 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

What is the InChIKey of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 HZJIYKKDFWKNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H99BN4/c1-94(2,3)68-34-26-64(27-35-68)67-56-91-93-92(57-67)103(72-40-30-63(31-41-72)66-33-45-80-82(55-66)100(16,17)53-51-98(80,12)13)90-61-74(105-86-25-21-19-23-76(86)78-59-70(96(7,8)9)37-49-88(78)105)43-47-84(90)101(93)83-46-42-73(104-85-24-20-18-22-75(85)77-58-69(95(4,5)6)36-48-87(77)104)60-89(83)102(91)71-38-28-62(29-39-71)65-32-44-79-81(54-65)99(14,15)52-50-97(79,10)11/h18-49,54-61H,50-53H2,1-17H3.

What are the key properties of 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 1367.73 g/mol, XLogP of 25.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3-tert-butylcarbazol-9-yl)-11-(4-tert-butylphenyl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 171425594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).