7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

C76H70N2 — CID 130255800

IUPAC7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
SMILESCC1=CC=C(c2ccccc2)CC1N(c1cc(-c2c(C)cccc2C)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C76H70N2/c1-47-28-32-57(55-24-14-12-15-25-55)42-66(47)77(68-44-61(34-30-49(68)3)72-51(5)20-18-21-52(72)6)70-46-71(65-39-37-60-41-63(76(9,10)11)40-59-36-38-64(70)75(65)74(59)60)78(67-43-58(33-29-48(67)2)56-26-16-13-17-27-56)69-45-62(35-31-50(69)4)73-53(7)22-19-23-54(73)8/h12-42,44-46,67H,43H2,1-11H3
InChIKeyATRKOCGZQCINFH-UHFFFAOYSA-N
MW1011.41 g/mol
LogP21.45
Rot. Bonds10

About 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (PubChem CID 130255800) has the molecular formula C76H70N2 and a molecular weight of 1011.41 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
PubChem CID130255800
Molecular FormulaC76H70N2
Molecular Weight1011.41 g/mol
Exact Mass1010.55
IUPAC Name7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
SMILESCC1=CC=C(c2ccccc2)CC1N(c1cc(-c2c(C)cccc2C)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c34
InChIInChI=1S/C76H70N2/c1-47-28-32-57(55-24-14-12-15-25-55)42-66(47)77(68-44-61(34-30-49(68)3)72-51(5)20-18-21-52(72)6)70-46-71(65-39-37-60-41-63(76(9,10)11)40-59-36-38-64(70)75(65)74(59)60)78(67-43-58(33-29-48(67)2)56-26-16-13-17-27-56)69-45-62(35-31-50(69)4)73-53(7)22-19-23-54(73)8/h12-42,44-46,67H,43H2,1-11H3
InChIKeyATRKOCGZQCINFH-UHFFFAOYSA-N
XLogP21.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.41
LogP ≤ 521.45
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(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
CID 129062939
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
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis[2-(trifluoromethyl)phenyl]pyrene-1,3-diamine
CID 129074075
4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile
CID 129074143
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(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
CID 129062920
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062828
7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
CID 140793577
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)pyrene-1,6-diamine
CID 129062643
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(3-phenylphenyl)pyrene-1,6-diamine
CID 129062646
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine;7-tert-butyl-1-N,3-N-bis(2-methylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-diphenylpyrene-1,3-diamine;7-tert-butyl-1-N,1-N,3-N,3-N-tetrakis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 160798873
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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The IUPAC name of 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (CID 130255800) is 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.
What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The canonical SMILES for 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is CC1=CC=C(c2ccccc2)CC1N(c1cc(-c2c(C)cccc2C)ccc1C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3c(C)cccc3C)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c34.
What is the InChIKey of 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
The InChIKey is ATRKOCGZQCINFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N2/c1-47-28-32-57(55-24-14-12-15-25-55)42-66(47)77(68-44-61(34-30-49(68)3)72-51(5)20-18-21-52(72)6)70-46-71(65-39-37-60-41-63(76(9,10)11)40-59-36-38-64(70)75(65)74(59)60)78(67-43-58(33-29-48(67)2)56-26-16-13-17-27-56)69-45-62(35-31-50(69)4)73-53(7)22-19-23-54(73)8/h12-42,44-46,67H,43H2,1-11H3.
What are the key properties of 7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?
7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 1011.41 g/mol, XLogP of 21.45, 10 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[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 130255800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).