5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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

C112H91BN4 — CID 171425797

About 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 171425797) has the molecular formula C112H91BN4 and a molecular weight of 1503.80 g/mol. Its IUPAC name is 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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: 171425797
• Molecular Formula: C112H91BN4
• Molecular Weight: 1503.80 g/mol
• Exact Mass: 1502.73
• IUPAC Name: 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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: CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-c7ccccc7)cc4c65)cc3)ccc21
• InChI: InChI=1S/C112H91BN4/c1-109(2)58-60-111(5,6)96-66-83(38-50-94(96)109)77-34-44-86(45-35-77)114-104-70-88(116-100-54-40-79(72-24-14-9-15-25-72)62-90(100)91-63-80(41-55-101(91)116)73-26-16-10-17-27-73)48-52-98(104)113-99-53-49-89(117-102-56-42-81(74-28-18-11-19-29-74)64-92(102)93-65-82(43-57-103(93)117)75-30-20-12-21-31-75)71-105(99)115(107-69-85(68-106(114)108(107)113)76-32-22-13-23-33-76)87-46-36-78(37-47-87)84-39-51-95-97(67-84)112(7,8)61-59-110(95,3)4/h9-57,62-71H,58-61H2,1-8H3
• InChIKey: CHVUWUHTMSAXAD-UHFFFAOYSA-N
• XLogP: 28.33
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.80
LogP ≤ 5	28.33
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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 171425797) is 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 CC1(C)CCC(C)(C)c2cc(-c3ccc(N4c5cc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)ccc5B5c6ccc(-n7c8ccc(-c9ccccc9)cc8c8cc(-c9ccccc9)ccc87)cc6N(c6ccc(-c7ccc8c(c7)C(C)(C)CCC8(C)C)cc6)c6cc(-c7ccccc7)cc4c65)cc3)ccc21.

What is the InChIKey of 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 CHVUWUHTMSAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H91BN4/c1-109(2)58-60-111(5,6)96-66-83(38-50-94(96)109)77-34-44-86(45-35-77)114-104-70-88(116-100-54-40-79(72-24-14-9-15-25-72)62-90(100)91-63-80(41-55-101(91)116)73-26-16-10-17-27-73)48-52-98(104)113-99-53-49-89(117-102-56-42-81(74-28-18-11-19-29-74)64-92(102)93-65-82(43-57-103(93)117)75-30-20-12-21-31-75)71-105(99)115(107-69-85(68-106(114)108(107)113)76-32-22-13-23-33-76)87-46-36-78(37-47-87)84-39-51-95-97(67-84)112(7,8)61-59-110(95,3)4/h9-57,62-71H,58-61H2,1-8H3.

What are the key properties of 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 1503.80 g/mol, XLogP of 28.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 171425797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).