7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

C60H52N2 — CID 129062877

IUPAC7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
SMILESCc1ccc(-c2ccccc2)c(C)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)ccc(-c3ccccc3)c2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C60H52N2/c1-39-28-32-50(43-20-12-8-13-21-43)41(3)58(39)61(48-24-16-10-17-25-48)54-38-55(53-35-31-46-37-47(60(5,6)7)36-45-30-34-52(54)57(53)56(45)46)62(49-26-18-11-19-27-49)59-40(2)29-33-51(42(59)4)44-22-14-9-15-23-44/h8-38H,1-7H3
InChIKeyHFJVHPQQORXJIB-UHFFFAOYSA-N
MW801.09 g/mol
LogP17.39
Rot. Bonds8

About 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (PubChem CID 129062877) has the molecular formula C60H52N2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
PubChem CID129062877
Molecular FormulaC60H52N2
Molecular Weight801.09 g/mol
Exact Mass800.41
IUPAC Name7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
SMILESCc1ccc(-c2ccccc2)c(C)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)ccc(-c3ccccc3)c2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C60H52N2/c1-39-28-32-50(43-20-12-8-13-21-43)41(3)58(39)61(48-24-16-10-17-25-48)54-38-55(53-35-31-46-37-47(60(5,6)7)36-45-30-34-52(54)57(53)56(45)46)62(49-26-18-11-19-27-49)59-40(2)29-33-51(42(59)4)44-22-14-9-15-23-44/h8-38H,1-7H3
InChIKeyHFJVHPQQORXJIB-UHFFFAOYSA-N
XLogP17.39
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 517.39
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

7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-bis(2-phenylphenyl)pyrene-1,3-diamine
CID 129062879
7-tert-butyl-1-N,3-N-bis(2-methyl-3,6-diphenylphenyl)-1-N,3-N-bis(4-methylphenyl)pyrene-1,3-diamine
CID 129062889
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
CID 129062898
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,6-N-bis(3-ethylphenyl)pyrene-1,6-diamine
CID 129062585
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-dimethylphenyl)-1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,6-diamine
CID 129062587
7-tert-butyl-1-N,3-N-diphenyl-1-N,3-N-bis(6-phenyldibenzofuran-4-yl)pyrene-1,3-diamine
CID 122578933
1-N,3-N-bis(2-methyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062810
4-(N-[7-tert-butyl-3-(4-cyano-N-(2-methyl-5-phenylphenyl)anilino)pyren-1-yl]-2-methyl-5-phenylanilino)benzonitrile
CID 129074156
7-tert-butyl-1-N,3-N-bis(2-fluorophenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 88951682
1-N,6-N-bis(2,6-dimethyl-3-phenylphenyl)-3,8-dimethyl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(2-methyl-3-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(2-methyl-6-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159246835
7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 129062943

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine (CID 129062877) is 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is Cc1ccc(-c2ccccc2)c(C)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(C)ccc(-c3ccccc3)c2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
The InChIKey is HFJVHPQQORXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52N2/c1-39-28-32-50(43-20-12-8-13-21-43)41(3)58(39)61(48-24-16-10-17-25-48)54-38-55(53-35-31-46-37-47(60(5,6)7)36-45-30-34-52(54)57(53)56(45)46)62(49-26-18-11-19-27-49)59-40(2)29-33-51(42(59)4)44-22-14-9-15-23-44/h8-38H,1-7H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine has a molecular weight of 801.09 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine is sourced from PubChem (CID 129062877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).