ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine

C54H46N4 — CID 144780279

IUPACethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine
SMILESCC.CNc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1.[H]/N=C(\c1cccc2ccccc12)c1c(N)ccc2ccccc12
InChIInChI=1S/C31H24N2.C21H16N2.C2H6/c1-32-29-18-16-23(20-27(29)22-10-4-2-5-11-22)24-17-19-31-28(21-24)26-14-8-9-15-30(26)33(31)25-12-6-3-7-13-25;22-19-13-12-15-7-2-4-10-17(15)20(19)21(23)18-11-5-8-14-6-1-3-9-16(14)18;1-2/h2-21,32H,1H3;1-13,23H,22H2;1-2H3/b;23-21+;
InChIKeyNEPDUNDRDKMULW-DKBWYWTISA-N
MW750.99 g/mol
LogP14.18
Rot. Bonds6

About ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine

ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine (PubChem CID 144780279) has the molecular formula C54H46N4 and a molecular weight of 750.99 g/mol. Its IUPAC name is ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine.

Molecular Properties

Compound Nameethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine
PubChem CID144780279
Molecular FormulaC54H46N4
Molecular Weight750.99 g/mol
Exact Mass750.37
IUPAC Nameethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine
SMILESCC.CNc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1.[H]/N=C(\c1cccc2ccccc12)c1c(N)ccc2ccccc12
InChIInChI=1S/C31H24N2.C21H16N2.C2H6/c1-32-29-18-16-23(20-27(29)22-10-4-2-5-11-22)24-17-19-31-28(21-24)26-14-8-9-15-30(26)33(31)25-12-6-3-7-13-25;22-19-13-12-15-7-2-4-10-17(15)20(19)21(23)18-11-5-8-14-6-1-3-9-16(14)18;1-2/h2-21,32H,1H3;1-13,23H,22H2;1-2H3/b;23-21+;
InChIKeyNEPDUNDRDKMULW-DKBWYWTISA-N
XLogP14.18
TPSA66.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 514.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 90069500
4-(6,9-diphenylcarbazol-3-yl)-2-phenylaniline
CID 90069493
2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 89095733
3-(4-phenanthren-3-ylphenyl)-9-phenylcarbazole
CID 88569888
3-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(2-phenylphenyl)carbazole
CID 170244502
3-[9-(3-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 159770105
3,9-bis(4-naphthalen-1-ylphenyl)carbazole;3-(4-naphthalen-1-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 157309871
3-[9-(4-naphthalen-1-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158169511
5-phenanthren-3-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369812
6-(9-naphthalen-2-ylcarbazol-3-yl)-1,9-diphenylcarbazole
CID 170072336
5-naphthalen-1-yl-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 134369788
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine?
The IUPAC name of ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine (CID 144780279) is ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine.
What is the SMILES notation for ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine?
The canonical SMILES for ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine is CC.CNc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1-c1ccccc1.[H]/N=C(\c1cccc2ccccc12)c1c(N)ccc2ccccc12.
What is the InChIKey of ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine?
The InChIKey is NEPDUNDRDKMULW-DKBWYWTISA-N. The full InChI is InChI=1S/C31H24N2.C21H16N2.C2H6/c1-32-29-18-16-23(20-27(29)22-10-4-2-5-11-22)24-17-19-31-28(21-24)26-14-8-9-15-30(26)33(31)25-12-6-3-7-13-25;22-19-13-12-15-7-2-4-10-17(15)20(19)21(23)18-11-5-8-14-6-1-3-9-16(14)18;1-2/h2-21,32H,1H3;1-13,23H,22H2;1-2H3/b;23-21+;.
What are the key properties of ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine?
ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine has a molecular weight of 750.99 g/mol, XLogP of 14.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-2-phenyl-4-(9-phenylcarbazol-3-yl)aniline;1-(naphthalene-1-carboximidoyl)naphthalen-2-amine is sourced from PubChem (CID 144780279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).