12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine

C64H58N2 — CID 59412935

IUPAC12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/c3cc4c5ccccc5c(N(c5ccc(C(C)(C)C)cc5)c5cccc(C)c5)cc4c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C64H58N2/c1-43-17-15-19-51(39-43)65(49-34-30-47(31-35-49)63(3,4)5)61-38-29-45(53-21-10-13-25-57(53)61)27-28-46-41-59-56-24-12-14-26-58(56)62(42-60(59)55-23-11-9-22-54(46)55)66(52-20-16-18-44(2)40-52)50-36-32-48(33-37-50)64(6,7)8/h9-42H,1-8H3/b28-27+
InChIKeyROCZRBIXJGLECI-BYYHNAKLSA-N
MW855.18 g/mol
LogP18.62
Rot. Bonds8

About 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine

12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine (PubChem CID 59412935) has the molecular formula C64H58N2 and a molecular weight of 855.18 g/mol. Its IUPAC name is 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine.

Molecular Properties

Compound Name12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine
PubChem CID59412935
Molecular FormulaC64H58N2
Molecular Weight855.18 g/mol
Exact Mass854.46
IUPAC Name12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine
SMILESCc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/c3cc4c5ccccc5c(N(c5ccc(C(C)(C)C)cc5)c5cccc(C)c5)cc4c4ccccc34)c3ccccc23)c1
InChIInChI=1S/C64H58N2/c1-43-17-15-19-51(39-43)65(49-34-30-47(31-35-49)63(3,4)5)61-38-29-45(53-21-10-13-25-57(53)61)27-28-46-41-59-56-24-12-14-26-58(56)62(42-60(59)55-23-11-9-22-54(46)55)66(52-20-16-18-44(2)40-52)50-36-32-48(33-37-50)64(6,7)8/h9-42H,1-8H3/b28-27+
InChIKeyROCZRBIXJGLECI-BYYHNAKLSA-N
XLogP18.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.18
LogP ≤ 518.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine?
The IUPAC name of 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine (CID 59412935) is 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine.
What is the SMILES notation for 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine?
The canonical SMILES for 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine is Cc1cccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(/C=C/c3cc4c5ccccc5c(N(c5ccc(C(C)(C)C)cc5)c5cccc(C)c5)cc4c4ccccc34)c3ccccc23)c1.
What is the InChIKey of 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine?
The InChIKey is ROCZRBIXJGLECI-BYYHNAKLSA-N. The full InChI is InChI=1S/C64H58N2/c1-43-17-15-19-51(39-43)65(49-34-30-47(31-35-49)63(3,4)5)61-38-29-45(53-21-10-13-25-57(53)61)27-28-46-41-59-56-24-12-14-26-58(56)62(42-60(59)55-23-11-9-22-54(46)55)66(52-20-16-18-44(2)40-52)50-36-32-48(33-37-50)64(6,7)8/h9-42H,1-8H3/b28-27+.
What are the key properties of 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine?
12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine has a molecular weight of 855.18 g/mol, XLogP of 18.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(E)-2-[4-(4-tert-butyl-N-(3-methylphenyl)anilino)naphthalen-1-yl]ethenyl]-N-(4-tert-butylphenyl)-N-(3-methylphenyl)chrysen-6-amine is sourced from PubChem (CID 59412935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).