N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C121H108B2N6 — CID 174030087

About N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 174030087) has the molecular formula C121H108B2N6 and a molecular weight of 1667.86 g/mol. Its IUPAC name is N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 174030087
• Molecular Formula: C121H108B2N6
• Molecular Weight: 1667.86 g/mol
• Exact Mass: 1666.88
• IUPAC Name: N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: CCc1cccc2c1N(C1(C)CCCCC1)c1cccc3c1B2c1ccc(N(c2ccc(C(C)(C)CCC45CCCCC4(C)N4c6cccc7c6B(c6ccc(N(c8ccc(C(C)(C)C)cc8-c8cccc9ccccc89)c8cccc9ccccc89)cc6N7c6ccccc6)c6cccc5c64)cc2-c2ccccc2)c2cccc4ccccc24)cc1N3c1ccccc1
• InChI: InChI=1S/C121H108B2N6/c1-9-81-42-31-55-101-115(81)128(119(7)71-26-13-27-72-119)109-61-35-59-107-113(109)122(101)99-67-65-90(79-111(99)124(107)88-46-16-11-17-47-88)126(103-57-32-44-83-40-21-24-51-93(83)103)105-70-64-87(78-96(105)85-37-14-10-15-38-85)118(5,6)75-76-121-74-29-28-73-120(121,8)129-110-62-36-60-108-114(110)123(102-56-34-54-98(121)116(102)129)100-68-66-91(80-112(100)125(108)89-48-18-12-19-49-89)127(104-58-33-45-84-41-22-25-52-94(84)104)106-69-63-86(117(2,3)4)77-97(106)95-53-30-43-82-39-20-23-50-92(82)95/h10-12,14-25,30-70,77-80H,9,13,26-29,71-76H2,1-8H3
• InChIKey: KNLAYVSWNDAANL-UHFFFAOYSA-N
• XLogP: 28.85
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1667.86
LogP ≤ 5	28.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 174030087) is N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is CCc1cccc2c1N(C1(C)CCCCC1)c1cccc3c1B2c1ccc(N(c2ccc(C(C)(C)CCC45CCCCC4(C)N4c6cccc7c6B(c6ccc(N(c8ccc(C(C)(C)C)cc8-c8cccc9ccccc89)c8cccc9ccccc89)cc6N7c6ccccc6)c6cccc5c64)cc2-c2ccccc2)c2cccc4ccccc24)cc1N3c1ccccc1.

What is the InChIKey of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is KNLAYVSWNDAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H108B2N6/c1-9-81-42-31-55-101-115(81)128(119(7)71-26-13-27-72-119)109-61-35-59-107-113(109)122(101)99-67-65-90(79-111(99)124(107)88-46-16-11-17-47-88)126(103-57-32-44-83-40-21-24-51-93(83)103)105-70-64-87(78-96(105)85-37-14-10-15-38-85)118(5,6)75-76-121-74-29-28-73-120(121,8)129-110-62-36-60-108-114(110)123(102-56-34-54-98(121)116(102)129)100-68-66-91(80-112(100)125(108)89-48-18-12-19-49-89)127(104-58-33-45-84-41-22-25-52-94(84)104)106-69-63-86(117(2,3)4)77-97(106)95-53-30-43-82-39-20-23-50-92(82)95/h10-12,14-25,30-70,77-80H,9,13,26-29,71-76H2,1-8H3.

What are the key properties of N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 1667.86 g/mol, XLogP of 28.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butyl-2-naphthalen-1-ylphenyl)-8-[3-[4-[[16-ethyl-14-(1-methylcyclohexyl)-8-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-5-yl]-naphthalen-1-ylamino]-3-phenylphenyl]-3-methylbutyl]-3-methyl-N-naphthalen-1-yl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 174030087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).