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

C45H37N3O — CID 121301768

IUPAC4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde
SMILESO=Cc1ccc(N(N=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C45H37N3O/c49-32-34-21-26-40(27-22-34)48(39-15-8-3-9-16-39)46-31-35-23-28-45-43(30-35)41-17-10-18-44(41)47(45)38-24-19-33(20-25-38)29-42(36-11-4-1-5-12-36)37-13-6-2-7-14-37/h1-9,11-16,19-32,41,44H,10,17-18H2
InChIKeyZFJBOJRNXQCIFL-UHFFFAOYSA-N
MW635.81 g/mol
LogP11.05
Rot. Bonds9

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

4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde (PubChem CID 121301768) has the molecular formula C45H37N3O and a molecular weight of 635.81 g/mol. Its IUPAC name is 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde.

Molecular Properties

Compound Name4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde
PubChem CID121301768
Molecular FormulaC45H37N3O
Molecular Weight635.81 g/mol
Exact Mass635.29
IUPAC Name4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde
SMILESO=Cc1ccc(N(N=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C45H37N3O/c49-32-34-21-26-40(27-22-34)48(39-15-8-3-9-16-39)46-31-35-23-28-45-43(30-35)41-17-10-18-44(41)47(45)38-24-19-33(20-25-38)29-42(36-11-4-1-5-12-36)37-13-6-2-7-14-37/h1-9,11-16,19-32,41,44H,10,17-18H2
InChIKeyZFJBOJRNXQCIFL-UHFFFAOYSA-N
XLogP11.05
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde?
The IUPAC name of 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde (CID 121301768) is 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde.
What is the SMILES notation for 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde?
The canonical SMILES for 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde is O=Cc1ccc(N(N=Cc2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde?
The InChIKey is ZFJBOJRNXQCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3O/c49-32-34-21-26-40(27-22-34)48(39-15-8-3-9-16-39)46-31-35-23-28-45-43(30-35)41-17-10-18-44(41)47(45)38-24-19-33(20-25-38)29-42(36-11-4-1-5-12-36)37-13-6-2-7-14-37/h1-9,11-16,19-32,41,44H,10,17-18H2.
What are the key properties of 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde?
4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde has a molecular weight of 635.81 g/mol, XLogP of 11.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylideneamino]anilino)benzaldehyde is sourced from PubChem (CID 121301768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).