11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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

C122H107BN4 — CID 177093164

About 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093164) has the molecular formula C122H107BN4 and a molecular weight of 1640.04 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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: 177093164
• Molecular Formula: C122H107BN4
• Molecular Weight: 1640.04 g/mol
• Exact Mass: 1638.86
• IUPAC Name: 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1
• InChI: InChI=1S/C122H107BN4/c1-118(2,3)90-56-62-109-103(68-90)97-52-28-30-54-107(97)124(109)95-58-60-105-111(76-95)126(116-99(80-40-24-18-25-41-80)70-92(120(7,8)9)72-101(116)88-50-34-48-86(66-88)84-46-32-44-82(64-84)78-36-20-16-21-37-78)113-74-94(122(13,14)15)75-114-115(113)123(105)106-61-59-96(125-108-55-31-29-53-98(108)104-69-91(119(4,5)6)57-63-110(104)125)77-112(106)127(114)117-100(81-42-26-19-27-43-81)71-93(121(10,11)12)73-102(117)89-51-35-49-87(67-89)85-47-33-45-83(65-85)79-38-22-17-23-39-79/h16-77H,1-15H3
• InChIKey: MQAUFVQIOYYCCX-UHFFFAOYSA-N
• XLogP: 31.79
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1640.04
LogP ≤ 5	31.79
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 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093164) is 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4cccc(-c5cccc(-c6ccccc6)c5)c4)c4cc(C(C)(C)C)cc2c43)c(-c2cccc(-c3cccc(-c4ccccc4)c3)c2)c1.

What is the InChIKey of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 MQAUFVQIOYYCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H107BN4/c1-118(2,3)90-56-62-109-103(68-90)97-52-28-30-54-107(97)124(109)95-58-60-105-111(76-95)126(116-99(80-40-24-18-25-41-80)70-92(120(7,8)9)72-101(116)88-50-34-48-86(66-88)84-46-32-44-82(64-84)78-36-20-16-21-37-78)113-74-94(122(13,14)15)75-114-115(113)123(105)106-61-59-96(125-108-55-31-29-53-98(108)104-69-91(119(4,5)6)57-63-110(104)125)77-112(106)127(114)117-100(81-42-26-19-27-43-81)71-93(121(10,11)12)73-102(117)89-51-35-49-87(67-89)85-47-33-45-83(65-85)79-38-22-17-23-39-79/h16-77H,1-15H3.

What are the key properties of 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 1640.04 g/mol, XLogP of 31.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).