N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine

C123H128BN3 — CID 171467109

About N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine

N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine (PubChem CID 171467109) has the molecular formula C123H128BN3 and a molecular weight of 1659.21 g/mol. Its IUPAC name is N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine.

Molecular Properties

• Compound Name: N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine
• PubChem CID: 171467109
• Molecular Formula: C123H128BN3
• Molecular Weight: 1659.21 g/mol
• Exact Mass: 1658.02
• IUPAC Name: N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N(c3cc4c5c(c3)N(c3cc(-c6ccc(C(C)(C)C)cc6)cc(-c6ccc(C(C)(C)C)cc6)c3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)c2)cc1
• InChI: InChI=1S/C123H128BN3/c1-115(2,3)90-44-31-77(32-45-90)84-63-85(78-33-46-91(47-34-78)116(4,5)6)67-99(66-84)125(98-58-60-104-105-59-43-83-29-27-28-30-103(83)113(105)123(25,26)106(104)74-98)102-75-111-114-112(76-102)127(101-70-88(81-39-52-94(53-40-81)119(13,14)15)65-89(71-101)82-41-54-95(55-42-82)120(16,17)18)110-62-57-97(122(22,23)24)73-108(110)124(114)107-72-96(121(19,20)21)56-61-109(107)126(111)100-68-86(79-35-48-92(49-36-79)117(7,8)9)64-87(69-100)80-37-50-93(51-38-80)118(10,11)12/h27-76H,1-26H3
• InChIKey: LTPLFNZYTVKNQN-UHFFFAOYSA-N
• XLogP: 33.08
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1659.21
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine?

The IUPAC name of N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine (CID 171467109) is N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine.

What is the SMILES notation for N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine?

The canonical SMILES for N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(N(c3cc4c5c(c3)N(c3cc(-c6ccc(C(C)(C)C)cc6)cc(-c6ccc(C(C)(C)C)cc6)c3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3cc(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(C(C)(C)C)cc4)c3)c3ccc4c(c3)C(C)(C)c3c-4ccc4ccccc34)c2)cc1.

What is the InChIKey of N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine?

The InChIKey is LTPLFNZYTVKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C123H128BN3/c1-115(2,3)90-44-31-77(32-45-90)84-63-85(78-33-46-91(47-34-78)116(4,5)6)67-99(66-84)125(98-58-60-104-105-59-43-83-29-27-28-30-103(83)113(105)123(25,26)106(104)74-98)102-75-111-114-112(76-102)127(101-70-88(81-39-52-94(53-40-81)119(13,14)15)65-89(71-101)82-41-54-95(55-42-82)120(16,17)18)110-62-57-97(122(22,23)24)73-108(110)124(114)107-72-96(121(19,20)21)56-61-109(107)126(111)100-68-86(79-35-48-92(49-36-79)117(7,8)9)64-87(69-100)80-37-50-93(51-38-80)118(10,11)12/h27-76H,1-26H3.

What are the key properties of N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine?

N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine has a molecular weight of 1659.21 g/mol, XLogP of 33.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,8,14-tris[3,5-bis(4-tert-butylphenyl)phenyl]-4,18-ditert-butyl-N-(11,11-dimethylbenzo[a]fluoren-9-yl)-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-11-amine is sourced from PubChem (CID 171467109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).