1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine

C60H52N2 — CID 129062585

IUPAC1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
SMILESCCc1cccc(N(c2c(C)ccc(-c3ccccc3)c2C)c2ccc3ccc4c(N(c5cccc(CC)c5)c5c(C)ccc(-c6ccccc6)c5C)ccc5ccc2c3c54)c1
InChIInChI=1S/C60H52N2/c1-7-43-17-15-23-49(37-43)61(59-39(3)25-31-51(41(59)5)45-19-11-9-12-20-45)55-35-29-47-28-34-54-56(36-30-48-27-33-53(55)57(47)58(48)54)62(50-24-16-18-44(8-2)38-50)60-40(4)26-32-52(42(60)6)46-21-13-10-14-22-46/h9-38H,7-8H2,1-6H3
InChIKeyXLMFVBIBOVXKFT-UHFFFAOYSA-N
MW801.09 g/mol
LogP17.22
Rot. Bonds10

About 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine

1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine (PubChem CID 129062585) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
PubChem CID129062585
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
SMILESCCc1cccc(N(c2c(C)ccc(-c3ccccc3)c2C)c2ccc3ccc4c(N(c5cccc(CC)c5)c5c(C)ccc(-c6ccccc6)c5C)ccc5ccc2c3c54)c1
InChIInChI=1S/C60H52N2/c1-7-43-17-15-23-49(37-43)61(59-39(3)25-31-51(41(59)5)45-19-11-9-12-20-45)55-35-29-47-28-34-54-56(36-30-48-27-33-53(55)57(47)58(48)54)62(50-24-16-18-44(8-2)38-50)60-40(4)26-32-52(42(60)6)46-21-13-10-14-22-46/h9-38H,7-8H2,1-6H3
InChIKeyXLMFVBIBOVXKFT-UHFFFAOYSA-N
XLogP17.22
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 ≤ 517.22
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(2,6-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
CID 129062587
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062877
1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062572
1-N,6-N-bis(3-ethylphenyl)-1-N,6-N-bis(2-methyl-6-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062715
3,8-dimethyl-1-N,6-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062664
1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,1-b][1]benzofuran-8-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333193
1-N,6-N-bis(2,6-dimethyl-3-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 118333257
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
N-(3-ethylphenyl)-N,2,4-triphenylaniline
CID 20734354
N-(3-methylphenyl)-6-[4-(N-(3-methylphenyl)anilino)phenyl]-N-phenylpyren-1-amine
CID 118516716
1-N,6-N-bis(2,6-diethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 134169489
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine (CID 129062585) is 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine is CCc1cccc(N(c2c(C)ccc(-c3ccccc3)c2C)c2ccc3ccc4c(N(c5cccc(CC)c5)c5c(C)ccc(-c6ccccc6)c5C)ccc5ccc2c3c54)c1.
What is the InChIKey of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine?
The InChIKey is XLMFVBIBOVXKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-7-43-17-15-23-49(37-43)61(59-39(3)25-31-51(41(59)5)45-19-11-9-12-20-45)55-35-29-47-28-34-54-56(36-30-48-27-33-53(55)57(47)58(48)54)62(50-24-16-18-44(8-2)38-50)60-40(4)26-32-52(42(60)6)46-21-13-10-14-22-46/h9-38H,7-8H2,1-6H3.
What are the key properties of 1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine?
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.22, 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(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 129062585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).