N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline

C36H40N2 — CID 163443975

IUPACN-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline
SMILESCCN1c2ccc3ccccc3c2C(C)(C)C1C/C=C1/CCC(C)=C1N(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C36H40N2/c1-5-37-32-24-22-27-14-12-13-19-31(27)34(32)36(3,4)33(37)25-23-28-21-20-26(2)35(28)38(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-17,19,22-24,30,33H,5,18,20-21,25H2,1-4H3/b28-23-
InChIKeyBAXYDNGBUSRSRR-NFFVHWSESA-N
MW500.73 g/mol
LogP9.10
Rot. Bonds6

About N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline

N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline (PubChem CID 163443975) has the molecular formula C36H40N2 and a molecular weight of 500.73 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline
PubChem CID163443975
Molecular FormulaC36H40N2
Molecular Weight500.73 g/mol
Exact Mass500.32
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline
SMILESCCN1c2ccc3ccccc3c2C(C)(C)C1C/C=C1/CCC(C)=C1N(c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C36H40N2/c1-5-37-32-24-22-27-14-12-13-19-31(27)34(32)36(3,4)33(37)25-23-28-21-20-26(2)35(28)38(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-17,19,22-24,30,33H,5,18,20-21,25H2,1-4H3/b28-23-
InChIKeyBAXYDNGBUSRSRR-NFFVHWSESA-N
XLogP9.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline (CID 163443975) is N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline is CCN1c2ccc3ccccc3c2C(C)(C)C1C/C=C1/CCC(C)=C1N(c1ccccc1)C1C=CC=CC1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline?
The InChIKey is BAXYDNGBUSRSRR-NFFVHWSESA-N. The full InChI is InChI=1S/C36H40N2/c1-5-37-32-24-22-27-14-12-13-19-31(27)34(32)36(3,4)33(37)25-23-28-21-20-26(2)35(28)38(29-15-8-6-9-16-29)30-17-10-7-11-18-30/h6-17,19,22-24,30,33H,5,18,20-21,25H2,1-4H3/b28-23-.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline?
N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline has a molecular weight of 500.73 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[(5Z)-5-[2-(3-ethyl-1,1-dimethyl-2H-benzo[e]indol-2-yl)ethylidene]-2-methylcyclopenten-1-yl]aniline is sourced from PubChem (CID 163443975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).