5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde

C36H29NOS — CID 126726834

IUPAC5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C36H29NOS/c38-24-30-19-21-36(39-30)28-16-20-35-33(23-28)31-12-7-13-34(31)37(35)29-17-14-25(15-18-29)22-32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-24,31,34H,7,12-13H2
InChIKeyZHVWTDSPUYYQHF-UHFFFAOYSA-N
MW523.70 g/mol
LogP9.60
Rot. Bonds6

About 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde

5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde (PubChem CID 126726834) has the molecular formula C36H29NOS and a molecular weight of 523.70 g/mol. Its IUPAC name is 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
PubChem CID126726834
Molecular FormulaC36H29NOS
Molecular Weight523.70 g/mol
Exact Mass523.20
IUPAC Name5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C36H29NOS/c38-24-30-19-21-36(39-30)28-16-20-35-33(23-28)31-12-7-13-34(31)37(35)29-17-14-25(15-18-29)22-32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-24,31,34H,7,12-13H2
InChIKeyZHVWTDSPUYYQHF-UHFFFAOYSA-N
XLogP9.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde (CID 126726834) is 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)C2CCCC2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
The InChIKey is ZHVWTDSPUYYQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NOS/c38-24-30-19-21-36(39-30)28-16-20-35-33(23-28)31-12-7-13-34(31)37(35)29-17-14-25(15-18-29)22-32(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-24,31,34H,7,12-13H2.
What are the key properties of 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde?
5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde has a molecular weight of 523.70 g/mol, XLogP of 9.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 126726834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).