4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde

C33H25NOS — CID 102135266

IUPAC4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde
SMILESCN(C)c1ccc(C2=CC3=C(c4ccc(C=O)cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1
InChIInChI=1S/C33H25NOS/c1-34(2)24-17-15-22(16-18-24)30-19-29-31(23-13-11-21(20-35)12-14-23)32-25-7-3-5-9-27(25)33(29,36-30)28-10-6-4-8-26(28)32/h3-20,32H,1-2H3
InChIKeyAIYQKNZUKYCOMX-UHFFFAOYSA-N
MW483.64 g/mol
LogP7.51
Rot. Bonds4

About 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde

4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde (PubChem CID 102135266) has the molecular formula C33H25NOS and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde.

Molecular Properties

Compound Name4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde
PubChem CID102135266
Molecular FormulaC33H25NOS
Molecular Weight483.64 g/mol
Exact Mass483.17
IUPAC Name4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde
SMILESCN(C)c1ccc(C2=CC3=C(c4ccc(C=O)cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1
InChIInChI=1S/C33H25NOS/c1-34(2)24-17-15-22(16-18-24)30-19-29-31(23-13-11-21(20-35)12-14-23)32-25-7-3-5-9-27(25)33(29,36-30)28-10-6-4-8-26(28)32/h3-20,32H,1-2H3
InChIKeyAIYQKNZUKYCOMX-UHFFFAOYSA-N
XLogP7.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde?
The IUPAC name of 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde (CID 102135266) is 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde.
What is the SMILES notation for 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde?
The canonical SMILES for 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde is CN(C)c1ccc(C2=CC3=C(c4ccc(C=O)cc4)C4c5ccccc5C3(S2)c2ccccc24)cc1.
What is the InChIKey of 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde?
The InChIKey is AIYQKNZUKYCOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NOS/c1-34(2)24-17-15-22(16-18-24)30-19-29-31(23-13-11-21(20-35)12-14-23)32-25-7-3-5-9-27(25)33(29,36-30)28-10-6-4-8-26(28)32/h3-20,32H,1-2H3.
What are the key properties of 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde?
4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde has a molecular weight of 483.64 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-[4-(dimethylamino)phenyl]-15-thiapentacyclo[6.6.5.01,18.02,7.09,14]nonadeca-2,4,6,9,11,13,16,18-octaen-19-yl]benzaldehyde is sourced from PubChem (CID 102135266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).