ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline

C40H38N2 — CID 144588655

IUPACethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
SMILESC=C/C=C\C(C)=C/CN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC
InChIInChI=1S/C38H32N2.C2H6/c1-3-4-13-29(2)26-27-39(32-14-7-5-8-15-32)33-23-20-30(21-24-33)31-22-25-38-36(28-31)35-18-11-12-19-37(35)40(38)34-16-9-6-10-17-34;1-2/h3-26,28H,1,27H2,2H3;1-2H3/b13-4-,29-26-;
InChIKeyMARPNMDWGZYTFV-AFZMTGJZSA-N
MW546.76 g/mol
LogP11.30
Rot. Bonds8

About ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline

ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline (PubChem CID 144588655) has the molecular formula C40H38N2 and a molecular weight of 546.76 g/mol. Its IUPAC name is ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline.

Molecular Properties

Compound Nameethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
PubChem CID144588655
Molecular FormulaC40H38N2
Molecular Weight546.76 g/mol
Exact Mass546.30
IUPAC Nameethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
SMILESC=C/C=C\C(C)=C/CN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC
InChIInChI=1S/C38H32N2.C2H6/c1-3-4-13-29(2)26-27-39(32-14-7-5-8-15-32)33-23-20-30(21-24-33)31-22-25-38-36(28-31)35-18-11-12-19-37(35)40(38)34-16-9-6-10-17-34;1-2/h3-26,28H,1,27H2,2H3;1-2H3/b13-4-,29-26-;
InChIKeyMARPNMDWGZYTFV-AFZMTGJZSA-N
XLogP11.30
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]-4-N-[4-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 137428819
4-[4-(4-ethenylphenyl)phenyl]-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 58568926
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
N-phenyl-4-(9-phenylcarbazol-3-yl)-N-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]aniline
CID 66585271
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 70808563
3,6-bis(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;N,N-diphenyl-4-[6-[4-(N-phenylanilino)phenyl]-9-(4-phenylphenyl)carbazol-3-yl]aniline
CID 158023150
9-methyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(3Z)-penta-1,3-diene
CID 144919850
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-(9-phenylcarbazol-2-yl)phenyl]-N-[(3Z,7Z,11Z)-5,6,9,10-tetramethylidenetetradeca-1,3,7,11,13-pentaen-2-yl]aniline
CID 118186932
N-phenyl-4-(9-phenylcarbazol-3-yl)-N-propan-2-ylaniline
CID 134236462

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline?
The IUPAC name of ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline (CID 144588655) is ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline.
What is the SMILES notation for ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline?
The canonical SMILES for ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline is C=C/C=C\C(C)=C/CN(c1ccccc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.CC.
What is the InChIKey of ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline?
The InChIKey is MARPNMDWGZYTFV-AFZMTGJZSA-N. The full InChI is InChI=1S/C38H32N2.C2H6/c1-3-4-13-29(2)26-27-39(32-14-7-5-8-15-32)33-23-20-30(21-24-33)31-22-25-38-36(28-31)35-18-11-12-19-37(35)40(38)34-16-9-6-10-17-34;1-2/h3-26,28H,1,27H2,2H3;1-2H3/b13-4-,29-26-;.
What are the key properties of ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline?
ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline has a molecular weight of 546.76 g/mol, XLogP of 11.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2Z,4Z)-3-methylhepta-2,4,6-trienyl]-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline is sourced from PubChem (CID 144588655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).