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

C60H60N2 — CID 143848168

IUPAC6-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
SMILESCCC(C)c1cc(N(c2cc(C)cc(C)c2)c2cccc3ccccc23)c2ccc3c(C(C)CC)cc(N(C4=C5C=CC=CC5CC=C4)C4C=C(C)C=C(C)C4)c4ccc1c2c34
InChIInChI=1S/C60H60N2/c1-9-41(7)53-35-57(61(45-31-37(3)29-38(4)32-45)55-23-15-19-43-17-11-13-21-47(43)55)51-28-26-50-54(42(8)10-2)36-58(52-27-25-49(53)59(51)60(50)52)62(46-33-39(5)30-40(6)34-46)56-24-16-20-44-18-12-14-22-48(44)56/h11-19,21-33,35-36,41-42,44,46H,9-10,20,34H2,1-8H3
InChIKeyFUXXCJUSRWKTID-UHFFFAOYSA-N
MW809.15 g/mol
LogP17.28
Rot. Bonds10

About 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

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 (PubChem CID 143848168) has the molecular formula C60H60N2 and a molecular weight of 809.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID143848168
Molecular FormulaC60H60N2
Molecular Weight809.15 g/mol
Exact Mass808.48
IUPAC Name6-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
SMILESCCC(C)c1cc(N(c2cc(C)cc(C)c2)c2cccc3ccccc23)c2ccc3c(C(C)CC)cc(N(C4=C5C=CC=CC5CC=C4)C4C=C(C)C=C(C)C4)c4ccc1c2c34
InChIInChI=1S/C60H60N2/c1-9-41(7)53-35-57(61(45-31-37(3)29-38(4)32-45)55-23-15-19-43-17-11-13-21-47(43)55)51-28-26-50-54(42(8)10-2)36-58(52-27-25-49(53)59(51)60(50)52)62(46-33-39(5)30-40(6)34-46)56-24-16-20-44-18-12-14-22-48(44)56/h11-19,21-33,35-36,41-42,44,46H,9-10,20,34H2,1-8H3
InChIKeyFUXXCJUSRWKTID-UHFFFAOYSA-N
XLogP17.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.15
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(4,4a-dihydronaphthalen-1-yl)-N-[4-[4-(dinaphthalen-1-ylamino)phenyl]phenyl]naphthalen-1-amine
CID 89065092
3,8-di(butan-2-yl)-1-N,6-N-dinaphthalen-1-yl-1-N,6-N-diphenylpyrene-1,6-diamine
CID 143848232
1-N-(4,4a-dihydronaphthalen-1-yl)-4-N-naphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]naphthalen-1-yl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 155373593
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
1-N,3-bis(5,6-dihydronaphthalen-2-yl)-1-N-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-6-N-(3,5-dimethylphenyl)-6-N,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 143933955
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
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 143848119
N-(3,5-dimethylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]naphthalen-1-amine
CID 89067967
N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine
CID 91133067
N-[4-[4-(2-butan-2-yl-6-methyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(2-butan-2-yl-6-methylphenyl)naphthalen-1-amine
CID 118927464
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-bis(3-ethyldibenzofuran-4-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146923994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)c1cc(N(c2cc(C)cc(C)c2)c2cccc3ccccc23)c2ccc3c(C(C)CC)cc(N(C4=C5C=CC=CC5CC=C4)C4C=C(C)C=C(C)C4)c4ccc1c2c34.
What is the InChIKey of 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?
The InChIKey is FUXXCJUSRWKTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N2/c1-9-41(7)53-35-57(61(45-31-37(3)29-38(4)32-45)55-23-15-19-43-17-11-13-21-47(43)55)51-28-26-50-54(42(8)10-2)36-58(52-27-25-49(53)59(51)60(50)52)62(46-33-39(5)30-40(6)34-46)56-24-16-20-44-18-12-14-22-48(44)56/h11-19,21-33,35-36,41-42,44,46H,9-10,20,34H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 809.15 g/mol, XLogP of 17.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143848168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).