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

C64H60N2 — CID 129062828

IUPAC7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
SMILESCc1ccc(-c2ccccc2)cc1N(c1cccc(C(C)C)c1)c1cc(N(c2cccc(C(C)C)c2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C64H60N2/c1-41(2)47-22-16-24-54(36-47)65(58-38-49(28-26-43(58)5)45-18-12-10-13-19-45)60-40-61(57-33-31-52-35-53(64(7,8)9)34-51-30-32-56(60)63(57)62(51)52)66(55-25-17-23-48(37-55)42(3)4)59-39-50(29-27-44(59)6)46-20-14-11-15-21-46/h10-42H,1-9H3
InChIKeyIYXYMXKNPRIABV-UHFFFAOYSA-N
MW857.20 g/mol
LogP19.02
Rot. Bonds10

About 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

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 (PubChem CID 129062828) has the molecular formula C64H60N2 and a molecular weight of 857.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
PubChem CID129062828
Molecular FormulaC64H60N2
Molecular Weight857.20 g/mol
Exact Mass856.48
IUPAC Name7-tert-butyl-1-N,3-N-bis(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine
SMILESCc1ccc(-c2ccccc2)cc1N(c1cccc(C(C)C)c1)c1cc(N(c2cccc(C(C)C)c2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
InChIInChI=1S/C64H60N2/c1-41(2)47-22-16-24-54(36-47)65(58-38-49(28-26-43(58)5)45-18-12-10-13-19-45)60-40-61(57-33-31-52-35-53(64(7,8)9)34-51-30-32-56(60)63(57)62(51)52)66(55-25-17-23-48(37-55)42(3)4)59-39-50(29-27-44(59)6)46-20-14-11-15-21-46/h10-42H,1-9H3
InChIKeyIYXYMXKNPRIABV-UHFFFAOYSA-N
XLogP19.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 519.02
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-methyl-5-phenylphenyl)-1-N,3-N-bis(3-trimethylsilylphenyl)pyrene-1,3-diamine
CID 140793577
7-tert-butyl-1-N,3-N-bis(3-methylphenyl)-1-N,3-N-bis(5-phenyl-2-propan-2-ylphenyl)pyrene-1,3-diamine
CID 129062905
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-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
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
1-N,6-N-bis[5-(4-tert-butylphenyl)-2-methylphenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129062653
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
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
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(2-methyl-5-phenylphenyl)pyrene-1,6-diamine
CID 129062537
7-tert-butyl-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)-1-N,3-N-diphenylpyrene-1,3-diamine
CID 129062877
16-(4-tert-butylphenyl)-N-(2-methylphenyl)-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccccc2)cc1N(c1cccc(C(C)C)c1)c1cc(N(c2cccc(C(C)C)c2)c2cc(-c3ccccc3)ccc2C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.
What is the InChIKey of 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?
The InChIKey is IYXYMXKNPRIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N2/c1-41(2)47-22-16-24-54(36-47)65(58-38-49(28-26-43(58)5)45-18-12-10-13-19-45)60-40-61(57-33-31-52-35-53(64(7,8)9)34-51-30-32-56(60)63(57)62(51)52)66(55-25-17-23-48(37-55)42(3)4)59-39-50(29-27-44(59)6)46-20-14-11-15-21-46/h10-42H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 857.20 g/mol, XLogP of 19.02, 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(2-methyl-5-phenylphenyl)-1-N,3-N-bis(3-propan-2-ylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129062828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).