3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

C52H58N2 — CID 143856257

IUPAC3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
SMILESCCC(C)c1cc(N(C2=CC=CC(C)C2)c2cccc(C)c2)c2ccc3c(C(C)CC)cc(N(c4cccc(C)c4)C4C=C(C)CCC4)c4ccc1c2c34
InChIInChI=1S/C52H58N2/c1-9-37(7)47-31-49(53(39-19-11-15-33(3)27-39)40-20-12-16-34(4)28-40)45-26-24-44-48(38(8)10-2)32-50(46-25-23-43(47)51(45)52(44)46)54(41-21-13-17-35(5)29-41)42-22-14-18-36(6)30-42/h11-13,15-17,19-21,23-27,29-32,34,37-38,42H,9-10,14,18,22,28H2,1-8H3
InChIKeyZQWRPDGOMRVHLU-UHFFFAOYSA-N
MW711.05 g/mol
LogP15.48
Rot. Bonds10

About 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine

3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (PubChem CID 143856257) has the molecular formula C52H58N2 and a molecular weight of 711.05 g/mol. Its IUPAC name is 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
PubChem CID143856257
Molecular FormulaC52H58N2
Molecular Weight711.05 g/mol
Exact Mass710.46
IUPAC Name3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine
SMILESCCC(C)c1cc(N(C2=CC=CC(C)C2)c2cccc(C)c2)c2ccc3c(C(C)CC)cc(N(c4cccc(C)c4)C4C=C(C)CCC4)c4ccc1c2c34
InChIInChI=1S/C52H58N2/c1-9-37(7)47-31-49(53(39-19-11-15-33(3)27-39)40-20-12-16-34(4)28-40)45-26-24-44-48(38(8)10-2)32-50(46-25-23-43(47)51(45)52(44)46)54(41-21-13-17-35(5)29-41)42-22-14-18-36(6)30-42/h11-13,15-17,19-21,23-27,29-32,34,37-38,42H,9-10,14,18,22,28H2,1-8H3
InChIKeyZQWRPDGOMRVHLU-UHFFFAOYSA-N
XLogP15.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.05
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine with MolForge

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Related Compounds

3-methyl-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-[4-[4-(N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 89375037
3-methyl-N-[4-[4-(N-(5-methylcyclohexa-1,3-dien-1-yl)anilino)cyclohex-3-en-1-yl]phenyl]-N-phenylaniline
CID 70831058
3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 143848232
6-N-(4,4a-dihydronaphthalen-1-yl)-3,8-di(butan-2-yl)-6-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(3,5-dimethylphenyl)-1-N-naphthalen-1-ylpyrene-1,6-diamine
CID 143848168
N-[4-[4-[cyclohexa-2,4-dien-1-yl-(3-methylcyclohex-2-en-1-yl)amino]phenyl]phenyl]-3-methyl-N-phenylaniline
CID 167281793
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-dinaphthalen-1-yl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 143848120
6-N-(5-methylcyclohexa-1,3-dien-1-yl)-1-N-(3-methylphenyl)-6-N-[3-[9-(3-propan-2-ylphenyl)-1,2-dihydrofluoren-9-yl]phenyl]-1-N-[3-[(3-propan-2-ylphenyl)methyl]phenyl]pyrene-1,6-diamine
CID 147112107
3,8-dimethyl-1-N,1-N,6-N,6-N-tetrakis(3-methylphenyl)pyrene-1,6-diamine
CID 59645632
3-methyl-N-(3-methylcyclohexen-1-yl)-5-[2-methyl-4-(3-methyl-N-(5-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]-N-(3-methylphenyl)cyclohepta-1,4,6-trien-1-amine
CID 138600389
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
10-(4,6-dimethyldibenzothiophen-2-yl)-N-(5-methylcyclohexa-1,3-dien-1-yl)-N-(3-methylphenyl)anthracen-9-amine
CID 163820276
1-N,6-N-bis(3-methylphenyl)-1-N,6-N-bis(4-methylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929924

Frequently Asked Questions

What is the IUPAC name of 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The IUPAC name of 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine (CID 143856257) is 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine.
What is the SMILES notation for 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The canonical SMILES for 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is CCC(C)c1cc(N(C2=CC=CC(C)C2)c2cccc(C)c2)c2ccc3c(C(C)CC)cc(N(c4cccc(C)c4)C4C=C(C)CCC4)c4ccc1c2c34.
What is the InChIKey of 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
The InChIKey is ZQWRPDGOMRVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58N2/c1-9-37(7)47-31-49(53(39-19-11-15-33(3)27-39)40-20-12-16-34(4)28-40)45-26-24-44-48(38(8)10-2)32-50(46-25-23-43(47)51(45)52(44)46)54(41-21-13-17-35(5)29-41)42-22-14-18-36(6)30-42/h11-13,15-17,19-21,23-27,29-32,34,37-38,42H,9-10,14,18,22,28H2,1-8H3.
What are the key properties of 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine?
3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine has a molecular weight of 711.05 g/mol, XLogP of 15.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(butan-2-yl)-1-N-(5-methylcyclohexa-1,3-dien-1-yl)-6-N-(3-methylcyclohex-2-en-1-yl)-1-N,6-N-bis(3-methylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 143856257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).