6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine

C116H83N3 — CID 134443053

About 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine

6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine (PubChem CID 134443053) has the molecular formula C116H83N3 and a molecular weight of 1518.96 g/mol. Its IUPAC name is 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine.

Molecular Properties

• Compound Name: 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine
• PubChem CID: 134443053
• Molecular Formula: C116H83N3
• Molecular Weight: 1518.96 g/mol
• Exact Mass: 1517.66
• IUPAC Name: 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine
• SMILES: Cc1ccc(/C=C/c2ccc(-c3cc4cccc5c6c(c7cccc3c7c45)C(C)(C)c3cc(N(c4ccccc4)c4ccc(-c5ccc7cc(N(c8ccc9ccccc9c8)c8ccc9c%10c%11cccc%12cc(-c%13ccc(-c%14ccc(C(C)(C)C)cc%14)cc%13)c%13cccc(c%13c%12%11)c%10n(-c%10ccccc%10)c9c8)ccc7c5)cc4)ccc3-6)cc2)cc1
• InChI: InChI=1S/C116H83N3/c1-72-33-35-73(36-34-72)37-38-74-39-41-79(42-40-74)103-68-85-21-15-29-99-107(85)109-95(103)27-17-31-101(109)113-111(99)97-63-61-93(70-105(97)116(113,5)6)117(88-23-9-7-10-24-88)90-57-51-78(52-58-90)82-47-48-84-67-92(60-54-83(84)65-82)118(91-59-53-75-19-13-14-20-81(75)66-91)94-62-64-98-106(71-94)119(89-25-11-8-12-26-89)114-102-32-18-28-96-104(69-86-22-16-30-100(112(98)114)108(86)110(96)102)80-45-43-76(44-46-80)77-49-55-87(56-50-77)115(2,3)4/h7-71H,1-6H3/b38-37+
• InChIKey: QHKQITWKJRJTRV-HEFFKOSUSA-N
• XLogP: 32.58
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1518.96
LogP ≤ 5	32.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine?

The IUPAC name of 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine (CID 134443053) is 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine.

What is the SMILES notation for 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine?

The canonical SMILES for 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine is Cc1ccc(/C=C/c2ccc(-c3cc4cccc5c6c(c7cccc3c7c45)C(C)(C)c3cc(N(c4ccccc4)c4ccc(-c5ccc7cc(N(c8ccc9ccccc9c8)c8ccc9c%10c%11cccc%12cc(-c%13ccc(-c%14ccc(C(C)(C)C)cc%14)cc%13)c%13cccc(c%13c%12%11)c%10n(-c%10ccccc%10)c9c8)ccc7c5)cc4)ccc3-6)cc2)cc1.

What is the InChIKey of 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine?

The InChIKey is QHKQITWKJRJTRV-HEFFKOSUSA-N. The full InChI is InChI=1S/C116H83N3/c1-72-33-35-73(36-34-72)37-38-74-39-41-79(42-40-74)103-68-85-21-15-29-99-107(85)109-95(103)27-17-31-101(109)113-111(99)97-63-61-93(70-105(97)116(113,5)6)117(88-23-9-7-10-24-88)90-57-51-78(52-58-90)82-47-48-84-67-92(60-54-83(84)65-82)118(91-59-53-75-19-13-14-20-81(75)66-91)94-62-64-98-106(71-94)119(89-25-11-8-12-26-89)114-102-32-18-28-96-104(69-86-22-16-30-100(112(98)114)108(86)110(96)102)80-45-43-76(44-46-80)77-49-55-87(56-50-77)115(2,3)4/h7-71H,1-6H3/b38-37+.

What are the key properties of 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine?

6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine has a molecular weight of 1518.96 g/mol, XLogP of 32.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-tert-butylphenyl)phenyl]-N-[6-[4-(N-[20,20-dimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-17-hexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaenyl]anilino)phenyl]naphthalen-2-yl]-N-naphthalen-2-yl-20-phenyl-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14(19),15,17,22-undecaen-17-amine is sourced from PubChem (CID 134443053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).