N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline

C38H33N3 — CID 90065641

IUPACN-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(N2c3ccc(/C=N/Nc4ccccc4)cc3C3CCCC32)cc1
InChIInChI=1S/C38H33N3/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31)25-28-19-22-33(23-20-28)41-37-18-10-17-34(37)36-26-29(21-24-38(36)41)27-39-40-32-15-8-3-9-16-32/h1-9,11-16,19-27,34,37,40H,10,17-18H2/b39-27+
InChIKeyMXCBJECFHPBKJH-XOKHWMEBSA-N
MW531.70 g/mol
LogP9.51
Rot. Bonds7

About N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline

N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline (PubChem CID 90065641) has the molecular formula C38H33N3 and a molecular weight of 531.70 g/mol. Its IUPAC name is N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
PubChem CID90065641
Molecular FormulaC38H33N3
Molecular Weight531.70 g/mol
Exact Mass531.27
IUPAC NameN-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline
SMILESC(=C(c1ccccc1)c1ccccc1)c1ccc(N2c3ccc(/C=N/Nc4ccccc4)cc3C3CCCC32)cc1
InChIInChI=1S/C38H33N3/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31)25-28-19-22-33(23-20-28)41-37-18-10-17-34(37)36-26-29(21-24-38(36)41)27-39-40-32-15-8-3-9-16-32/h1-9,11-16,19-27,34,37,40H,10,17-18H2/b39-27+
InChIKeyMXCBJECFHPBKJH-XOKHWMEBSA-N
XLogP9.51
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline?
The IUPAC name of N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline (CID 90065641) is N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline.
What is the SMILES notation for N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline?
The canonical SMILES for N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline is C(=C(c1ccccc1)c1ccccc1)c1ccc(N2c3ccc(/C=N/Nc4ccccc4)cc3C3CCCC32)cc1.
What is the InChIKey of N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline?
The InChIKey is MXCBJECFHPBKJH-XOKHWMEBSA-N. The full InChI is InChI=1S/C38H33N3/c1-4-11-30(12-5-1)35(31-13-6-2-7-14-31)25-28-19-22-33(23-20-28)41-37-18-10-17-34(37)36-26-29(21-24-38(36)41)27-39-40-32-15-8-3-9-16-32/h1-9,11-16,19-27,34,37,40H,10,17-18H2/b39-27+.
What are the key properties of N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline?
N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline has a molecular weight of 531.70 g/mol, XLogP of 9.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]aniline is sourced from PubChem (CID 90065641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).