3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

C62H56N2 — CID 143848119

IUPAC3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc3ccccc23)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc(C)cc5)c5cccc6ccccc56)cc(C5CCCCC5)c5ccc2c3c54)cc1
InChIInChI=1S/C62H56N2/c1-41-27-31-47(32-28-41)63(57-25-13-21-43-19-9-11-23-49(43)57)59-39-55(45-15-5-3-6-16-45)51-36-38-54-60(40-56(46-17-7-4-8-18-46)52-35-37-53(59)61(51)62(52)54)64(48-33-29-42(2)30-34-48)58-26-14-22-44-20-10-12-24-50(44)58/h9-14,19-40,45-46H,3-8,15-18H2,1-2H3
InChIKeyBWMVNBRQNIGQLB-UHFFFAOYSA-N
MW829.14 g/mol
LogP18.54
Rot. Bonds8

About 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine

3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (PubChem CID 143848119) has the molecular formula C62H56N2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
PubChem CID143848119
Molecular FormulaC62H56N2
Molecular Weight829.14 g/mol
Exact Mass828.44
IUPAC Name3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
SMILESCc1ccc(N(c2cccc3ccccc23)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc(C)cc5)c5cccc6ccccc56)cc(C5CCCCC5)c5ccc2c3c54)cc1
InChIInChI=1S/C62H56N2/c1-41-27-31-47(32-28-41)63(57-25-13-21-43-19-9-11-23-49(43)57)59-39-55(45-15-5-3-6-16-45)51-36-38-54-60(40-56(46-17-7-4-8-18-46)52-35-37-53(59)61(51)62(52)54)64(48-33-29-42(2)30-34-48)58-26-14-22-44-20-10-12-24-50(44)58/h9-14,19-40,45-46H,3-8,15-18H2,1-2H3
InChIKeyBWMVNBRQNIGQLB-UHFFFAOYSA-N
XLogP18.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 518.54
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

1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159507395
N-[4-(4-methylphenyl)phenyl]-N-naphthalen-1-ylnaphthalen-1-amine
CID 70891308
3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine
CID 155109066
1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine;ethane
CID 144918646
N-(3,8-dicyclohexylpyren-1-yl)-N-phenyldibenzofuran-4-amine;N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine;N-(3,8-dimethylpyren-1-yl)-N-phenyldibenzofuran-4-amine
CID 158759545
7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 123268850
N,N-bis(4-methylphenyl)anthracen-1-amine;N,N-bis(4-methylphenyl)naphthalen-1-amine
CID 91237868
3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383868
3,8-dicyclopentyl-1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,5-dimethylphenyl)pyrene-1,6-diamine
CID 121274506
1-N,6-N-bis(6-tert-butyldibenzofuran-4-yl)-3,8-dicyclohexyl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(6-cyclohexyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 158281555
N-[4-[3,8-dicyclohexyl-6-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]pyren-1-yl]phenyl]-3-methyl-N-(3-methylphenyl)aniline
CID 88914025
2-(N-[3,8-dicyclohexyl-6-(3-ethyl-N-(6-phenyldibenzofuran-4-yl)anilino)pyren-1-yl]-3-ethylanilino)-6-[3-(2-methylphenyl)phenyl]phenol
CID 144919103

Frequently Asked Questions

What is the IUPAC name of 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?
The IUPAC name of 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine (CID 143848119) is 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?
The canonical SMILES for 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is Cc1ccc(N(c2cccc3ccccc23)c2cc(C3CCCCC3)c3ccc4c(N(c5ccc(C)cc5)c5cccc6ccccc56)cc(C5CCCCC5)c5ccc2c3c54)cc1.
What is the InChIKey of 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?
The InChIKey is BWMVNBRQNIGQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N2/c1-41-27-31-47(32-28-41)63(57-25-13-21-43-19-9-11-23-49(43)57)59-39-55(45-15-5-3-6-16-45)51-36-38-54-60(40-56(46-17-7-4-8-18-46)52-35-37-53(59)61(51)62(52)54)64(48-33-29-42(2)30-34-48)58-26-14-22-44-20-10-12-24-50(44)58/h9-14,19-40,45-46H,3-8,15-18H2,1-2H3.
What are the key properties of 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine?
3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine has a molecular weight of 829.14 g/mol, XLogP of 18.54, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine is sourced from PubChem (CID 143848119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).