4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene

C171H141B3N12 — CID 164840971

About 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene

4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (PubChem CID 164840971) has the molecular formula C171H141B3N12 and a molecular weight of 2396.53 g/mol. Its IUPAC name is 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene
• PubChem CID: 164840971
• Molecular Formula: C171H141B3N12
• Molecular Weight: 2396.53 g/mol
• Exact Mass: 2395.17
• IUPAC Name: 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5nc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)n5)ccc4N(c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C171H141B3N12/c1-166(2,3)115-67-82-127(83-68-115)184-151-94-73-118(169(10,11)12)103-139(151)172-136-100-112(64-91-148(136)181(154-49-34-52-157(184)160(154)172)124-76-55-106(56-77-124)109-61-88-145-133(97-109)130-43-28-31-46-142(130)178(145)121-37-22-19-23-38-121)163-175-164(113-65-92-149-137(101-113)173-140-104-119(170(13,14)15)74-95-152(140)185(128-84-69-116(70-85-128)167(4,5)6)158-53-35-50-155(161(158)173)182(149)125-78-57-107(58-79-125)110-62-89-146-134(98-110)131-44-29-32-47-143(131)179(146)122-39-24-20-25-40-122)177-165(176-163)114-66-93-150-138(102-114)174-141-105-120(171(16,17)18)75-96-153(141)186(129-86-71-117(72-87-129)168(7,8)9)159-54-36-51-156(162(159)174)183(150)126-80-59-108(60-81-126)111-63-90-147-135(99-111)132-45-30-33-48-144(132)180(147)123-41-26-21-27-42-123/h19-105H,1-18H3
• InChIKey: CLLADHDPYOBJQW-UHFFFAOYSA-N
• XLogP: 39.20
• TPSA: 72.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2396.53
LogP ≤ 5	39.20
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-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene (CID 164840971) is 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(-c5nc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)C)cc8)c8cccc(c86)N7c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc(-c6ccc7c(c6)B6c8cc(C(C)(C)C)ccc8N(c8ccc(C(C)(C)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-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?

The InChIKey is CLLADHDPYOBJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C171H141B3N12/c1-166(2,3)115-67-82-127(83-68-115)184-151-94-73-118(169(10,11)12)103-139(151)172-136-100-112(64-91-148(136)181(154-49-34-52-157(184)160(154)172)124-76-55-106(56-77-124)109-61-88-145-133(97-109)130-43-28-31-46-142(130)178(145)121-37-22-19-23-38-121)163-175-164(113-65-92-149-137(101-113)173-140-104-119(170(13,14)15)74-95-152(140)185(128-84-69-116(70-85-128)167(4,5)6)158-53-35-50-155(161(158)173)182(149)125-78-57-107(58-79-125)110-62-89-146-134(98-110)131-44-29-32-47-143(131)179(146)122-39-24-20-25-40-122)177-165(176-163)114-66-93-150-138(102-114)174-141-105-120(171(16,17)18)75-96-153(141)186(129-86-71-117(72-87-129)168(7,8)9)159-54-36-51-156(162(159)174)183(150)126-80-59-108(60-81-126)111-63-90-147-135(99-111)132-45-30-33-48-144(132)180(147)123-41-26-21-27-42-123/h19-105H,1-18H3.

What are the key properties of 4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene?

4-[4,6-bis[18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene has a molecular weight of 2396.53 g/mol, XLogP of 39.20, 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-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaen-4-yl]-1,3,5-triazin-2-yl]-18-tert-butyl-14-(4-tert-butylphenyl)-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(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 164840971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).