1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H68N2 — CID 129062772

IUPAC1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)cc(C(C)C)c4ccc1c2c43
InChIInChI=1S/C68H68N2/c1-43(2)59-41-63(69(53-19-15-13-16-20-53)61-39-49(25-23-45(61)5)47-27-31-51(32-28-47)67(7,8)9)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)70(54-21-17-14-18-22-54)62-40-50(26-24-46(62)6)48-29-33-52(34-30-48)68(10,11)12/h13-44H,1-12H3
InChIKeyHZSPPQAZZXSMCT-UHFFFAOYSA-N
MW913.31 g/mol
LogP20.32
Rot. Bonds10

About 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 129062772) has the molecular formula C68H68N2 and a molecular weight of 913.31 g/mol. Its IUPAC name is 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID129062772
Molecular FormulaC68H68N2
Molecular Weight913.31 g/mol
Exact Mass912.54
IUPAC Name1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)cc(C(C)C)c4ccc1c2c43
InChIInChI=1S/C68H68N2/c1-43(2)59-41-63(69(53-19-15-13-16-20-53)61-39-49(25-23-45(61)5)47-27-31-51(32-28-47)67(7,8)9)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)70(54-21-17-14-18-22-54)62-40-50(26-24-46(62)6)48-29-33-52(34-30-48)68(10,11)12/h13-44H,1-12H3
InChIKeyHZSPPQAZZXSMCT-UHFFFAOYSA-N
XLogP20.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.31
LogP ≤ 520.32
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

5-N,12-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-15-methyl-5-N,12-N-diphenyl-7,14-di(propan-2-yl)tricyclo[9.3.1.14,8]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene-5,12-diamine
CID 146356779
1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 140793532
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
1-N,6-N-bis(2,5-diphenylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062677
1-N,6-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062741
1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 140793544
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
4-(N-[6-(4-cyano-N-(2-methyl-5-phenylphenyl)-3-phenylanilino)-3,8-di(propan-2-yl)pyren-1-yl]-2-methyl-5-phenylanilino)-2-phenylbenzonitrile
CID 129062801
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis[2-methyl-5-phenyl-4-(trimethyl-λ4-sulfanyl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 145044695
6-N-(2-methyl-5-phenylphenyl)-1-N-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 145044743
1-N,6-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N,6-N-bis(2-methylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 129062785
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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 129062772) is 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1N(c1ccccc1)c1cc(C(C)C)c2ccc3c(N(c4ccccc4)c4cc(-c5ccc(C(C)(C)C)cc5)ccc4C)cc(C(C)C)c4ccc1c2c43.
What is the InChIKey of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is HZSPPQAZZXSMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2/c1-43(2)59-41-63(69(53-19-15-13-16-20-53)61-39-49(25-23-45(61)5)47-27-31-51(32-28-47)67(7,8)9)57-38-36-56-60(44(3)4)42-64(58-37-35-55(59)65(57)66(56)58)70(54-21-17-14-18-22-54)62-40-50(26-24-46(62)6)48-29-33-52(34-30-48)68(10,11)12/h13-44H,1-12H3.
What are the key properties of 1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 913.31 g/mol, XLogP of 20.32, 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[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 129062772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).