1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

C60H52N2 — CID 118930041

IUPAC1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(-c6ccccc6)c5)ccc5c(C(C)C)cc2c3c54)cc1
InChIInChI=1S/C60H52N2/c1-39(2)53-37-55-57(61(47-27-23-41(5)24-28-47)49-21-13-19-45(35-49)43-15-9-7-10-16-43)34-32-52-54(40(3)4)38-56-58(33-31-51(53)59(56)60(52)55)62(48-29-25-42(6)26-30-48)50-22-14-20-46(36-50)44-17-11-8-12-18-44/h7-40H,1-6H3
InChIKeySATYFMLPJBXYMC-UHFFFAOYSA-N
MW801.09 g/mol
LogP17.72
Rot. Bonds10

About 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 118930041) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID118930041
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(-c6ccccc6)c5)ccc5c(C(C)C)cc2c3c54)cc1
InChIInChI=1S/C60H52N2/c1-39(2)53-37-55-57(61(47-27-23-41(5)24-28-47)49-21-13-19-45(35-49)43-15-9-7-10-16-43)34-32-52-54(40(3)4)38-56-58(33-31-51(53)59(56)60(52)55)62(48-29-25-42(6)26-30-48)50-22-14-20-46(36-50)44-17-11-8-12-18-44/h7-40H,1-6H3
InChIKeySATYFMLPJBXYMC-UHFFFAOYSA-N
XLogP17.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 517.72
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

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-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
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(2-phenylphenyl)-1-N,6-N-bis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118930056
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
1-N-(4-methylphenyl)-4-N-[4-[4-[3-(N-[4-(N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 22944759
N,N-bis(4-methylphenyl)-3-phenylaniline
CID 140818331
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
14,14-dimethyl-2-N,9-N-diphenyl-2-N,9-N-bis(4-phenylphenyl)-4-propan-2-ylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,9-diamine;4,14,14-trimethyl-2-N,9-N-diphenyl-2-N,9-N-bis(3-phenylphenyl)pentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
CID 158126615
1-N,6-N-bis(2-methyl-3,5-diphenylphenyl)-1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062739
1-N,6-N-di(dibenzofuran-3-yl)-3,8-di(propan-2-yl)-1-N,6-N-bis[4-[3-tris(4-methylphenyl)silylphenyl]phenyl]pyrene-1,6-diamine
CID 155620114
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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine (CID 118930041) is 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(C(C)C)cc4c(N(c5ccc(C)cc5)c5cccc(-c6ccccc6)c5)ccc5c(C(C)C)cc2c3c54)cc1.
What is the InChIKey of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is SATYFMLPJBXYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-39(2)53-37-55-57(61(47-27-23-41(5)24-28-47)49-21-13-19-45(35-49)43-15-9-7-10-16-43)34-32-52-54(40(3)4)38-56-58(33-31-51(53)59(56)60(52)55)62(48-29-25-42(6)26-30-48)50-22-14-20-46(36-50)44-17-11-8-12-18-44/h7-40H,1-6H3.
What are the key properties of 1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.72, 10 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(4-methylphenyl)-1-N,6-N-bis(3-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 118930041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).