1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C56H48N2 — CID 143848120

IUPAC1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cccc3ccccc23)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc6ccccc56)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C56H48N2/c1-35(2)49-33-53(57(41-21-11-15-37(5)31-41)51-25-13-19-39-17-7-9-23-43(39)51)47-30-28-46-50(36(3)4)34-54(48-29-27-45(49)55(47)56(46)48)58(42-22-12-16-38(6)32-42)52-26-14-20-40-18-8-10-24-44(40)52/h7-36H,1-6H3
InChIKeyQKMFGYFGHBCPHK-UHFFFAOYSA-N
MW749.01 g/mol
LogP16.69
Rot. Bonds8

About 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 143848120) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID143848120
Molecular FormulaC56H48N2
Molecular Weight749.01 g/mol
Exact Mass748.38
IUPAC Name1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1cccc(N(c2cccc3ccccc23)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc6ccccc56)cc(C(C)C)c5ccc2c3c54)c1
InChIInChI=1S/C56H48N2/c1-35(2)49-33-53(57(41-21-11-15-37(5)31-41)51-25-13-19-39-17-7-9-23-43(39)51)47-30-28-46-50(36(3)4)34-54(48-29-27-45(49)55(47)56(46)48)58(42-22-12-16-38(6)32-42)52-26-14-20-40-18-8-10-24-44(40)52/h7-36H,1-6H3
InChIKeyQKMFGYFGHBCPHK-UHFFFAOYSA-N
XLogP16.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.01
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 143848232
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929924
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930038
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;1-N,1-N,4-N-triphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 158590649
N-(3-methylphenyl)-N-phenanthren-2-ylphenanthren-1-amine
CID 140898016
N-(4-fluorophenyl)-N-(3-methylphenyl)naphthalen-1-amine
CID 15808211
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146182445
2-(N-[6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]-3-methylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 144919088
N-[4-[4-[4-(3-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-(3-methylphenyl)naphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 157153333
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 160638191

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 143848120) is 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1cccc(N(c2cccc3ccccc23)c2cc(C(C)C)c3ccc4c(N(c5cccc(C)c5)c5cccc6ccccc56)cc(C(C)C)c5ccc2c3c54)c1.
What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is QKMFGYFGHBCPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-35(2)49-33-53(57(41-21-11-15-37(5)31-41)51-25-13-19-39-17-7-9-23-43(39)51)47-30-28-46-50(36(3)4)34-54(48-29-27-45(49)55(47)56(46)48)58(42-22-12-16-38(6)32-42)52-26-14-20-40-18-8-10-24-44(40)52/h7-36H,1-6H3.
What are the key properties of 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 749.01 g/mol, XLogP of 16.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 143848120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).