2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline

C40H36N2 — CID 142622148

IUPAC2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline
SMILESC/C(=C\c1cc(-c2ccc(CC3=CCCC=C3)cc2)ccc1N)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C40H36N2/c1-28(31-19-22-35(23-20-31)42-39-13-7-5-11-36(39)37-12-6-8-14-40(37)42)25-34-27-33(21-24-38(34)41)32-17-15-30(16-18-32)26-29-9-3-2-4-10-29/h3,5-25,27,36,39H,2,4,26,41H2,1H3/b28-25+
InChIKeyFFQLENXYAREFON-AZPGRJICSA-N
MW544.74 g/mol
LogP10.05
Rot. Bonds6

About 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline

2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline (PubChem CID 142622148) has the molecular formula C40H36N2 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline
PubChem CID142622148
Molecular FormulaC40H36N2
Molecular Weight544.74 g/mol
Exact Mass544.29
IUPAC Name2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline
SMILESC/C(=C\c1cc(-c2ccc(CC3=CCCC=C3)cc2)ccc1N)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1
InChIInChI=1S/C40H36N2/c1-28(31-19-22-35(23-20-31)42-39-13-7-5-11-36(39)37-12-6-8-14-40(37)42)25-34-27-33(21-24-38(34)41)32-17-15-30(16-18-32)26-29-9-3-2-4-10-29/h3,5-25,27,36,39H,2,4,26,41H2,1H3/b28-25+
InChIKeyFFQLENXYAREFON-AZPGRJICSA-N
XLogP10.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline?
The IUPAC name of 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline (CID 142622148) is 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline.
What is the SMILES notation for 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline?
The canonical SMILES for 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline is C/C(=C\c1cc(-c2ccc(CC3=CCCC=C3)cc2)ccc1N)c1ccc(N2c3ccccc3C3C=CC=CC32)cc1.
What is the InChIKey of 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline?
The InChIKey is FFQLENXYAREFON-AZPGRJICSA-N. The full InChI is InChI=1S/C40H36N2/c1-28(31-19-22-35(23-20-31)42-39-13-7-5-11-36(39)37-12-6-8-14-40(37)42)25-34-27-33(21-24-38(34)41)32-17-15-30(16-18-32)26-29-9-3-2-4-10-29/h3,5-25,27,36,39H,2,4,26,41H2,1H3/b28-25+.
What are the key properties of 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline?
2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline has a molecular weight of 544.74 g/mol, XLogP of 10.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]prop-1-enyl]-4-[4-(cyclohexa-1,5-dien-1-ylmethyl)phenyl]aniline is sourced from PubChem (CID 142622148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).