4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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

C153H105B3N12 — CID 164840814

About 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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

4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 164840814) has the molecular formula C153H105B3N12 and a molecular weight of 2144.04 g/mol. Its IUPAC name is 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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: 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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: 164840814
• Molecular Formula: C153H105B3N12
• Molecular Weight: 2144.04 g/mol
• Exact Mass: 2142.89
• IUPAC Name: 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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: Cc1ccc(N2c3ccc(C)cc3B3c4cc(-c5nc(-c6ccc7c(c6)B6c8cc(C)ccc8N(c8ccc(C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc(-c6ccc7c(c6)B6c8cc(C)ccc8N(c8ccc(C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)n5)ccc4N(c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C153H105B3N12/c1-94-43-64-112(65-44-94)163-136-76-49-97(4)85-124(136)154-127-91-106(61-82-139(127)166(145-40-22-37-142(163)148(145)154)115-70-52-100(53-71-115)103-58-79-133-121(88-103)118-31-16-19-34-130(118)160(133)109-25-10-7-11-26-109)151-157-152(107-62-83-140-128(92-107)155-125-86-98(5)50-77-137(125)164(113-66-45-95(2)46-67-113)143-38-23-41-146(149(143)155)167(140)116-72-54-101(55-73-116)104-59-80-134-122(89-104)119-32-17-20-35-131(119)161(134)110-27-12-8-13-28-110)159-153(158-151)108-63-84-141-129(93-108)156-126-87-99(6)51-78-138(126)165(114-68-47-96(3)48-69-114)144-39-24-42-147(150(144)156)168(141)117-74-56-102(57-75-117)105-60-81-135-123(90-105)120-33-18-21-36-132(120)162(135)111-29-14-9-15-30-111/h7-93H,1-6H3
• InChIKey: JXVZXOHJIAJKQI-UHFFFAOYSA-N
• XLogP: 33.26
• TPSA: 72.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2144.04
LogP ≤ 5	33.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 164840814) is 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 Cc1ccc(N2c3ccc(C)cc3B3c4cc(-c5nc(-c6ccc7c(c6)B6c8cc(C)ccc8N(c8ccc(C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc(-c6ccc7c(c6)B6c8cc(C)ccc8N(c8ccc(C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)n5)ccc4N(c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 JXVZXOHJIAJKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C153H105B3N12/c1-94-43-64-112(65-44-94)163-136-76-49-97(4)85-124(136)154-127-91-106(61-82-139(127)166(145-40-22-37-142(163)148(145)154)115-70-52-100(53-71-115)103-58-79-133-121(88-103)118-31-16-19-34-130(118)160(133)109-25-10-7-11-26-109)151-157-152(107-62-83-140-128(92-107)155-125-86-98(5)50-77-137(125)164(113-66-45-95(2)46-67-113)143-38-23-41-146(149(143)155)167(140)116-72-54-101(55-73-116)104-59-80-134-122(89-104)119-32-17-20-35-131(119)161(134)110-27-12-8-13-28-110)159-153(158-151)108-63-84-141-129(93-108)156-126-87-99(6)51-78-138(126)165(114-68-47-96(3)48-69-114)144-39-24-42-147(150(144)156)168(141)117-74-56-102(57-75-117)105-60-81-135-123(90-105)120-33-18-21-36-132(120)162(135)111-29-14-9-15-30-111/h7-93H,1-6H3.

What are the key properties of 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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?

4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 2144.04 g/mol, XLogP of 33.26, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis[18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-methyl-14-(4-methylphenyl)-8-[4-(9-phenylcarbazol-3-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 164840814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).