4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol

C53H46N4S — CID 139551377

IUPAC4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol
SMILESSC1C=CC2CCc3ccccc3C2C1c1ccc2c(c1)C1=CC(C3NC(c4ccc(-c5ccccc5)cc4)=NC(c4ccccc4)N3)=CCC1N2c1ccccc1
InChIInChI=1S/C53H46N4S/c58-48-31-28-37-23-22-36-14-10-11-19-43(36)49(37)50(48)40-26-29-46-44(32-40)45-33-41(27-30-47(45)57(46)42-17-8-3-9-18-42)53-55-51(38-15-6-2-7-16-38)54-52(56-53)39-24-20-35(21-25-39)34-12-4-1-5-13-34/h1-21,24-29,31-33,37,47-51,53,55,58H,22-23,30H2,(H,54,56)
InChIKeyZEBXOPBFECEGPM-UHFFFAOYSA-N
MW771.05 g/mol
LogP11.55
Rot. Bonds6

About 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol

4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol (PubChem CID 139551377) has the molecular formula C53H46N4S and a molecular weight of 771.05 g/mol. Its IUPAC name is 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol.

Molecular Properties

Compound Name4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol
PubChem CID139551377
Molecular FormulaC53H46N4S
Molecular Weight771.05 g/mol
Exact Mass770.34
IUPAC Name4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol
SMILESSC1C=CC2CCc3ccccc3C2C1c1ccc2c(c1)C1=CC(C3NC(c4ccc(-c5ccccc5)cc4)=NC(c4ccccc4)N3)=CCC1N2c1ccccc1
InChIInChI=1S/C53H46N4S/c58-48-31-28-37-23-22-36-14-10-11-19-43(36)49(37)50(48)40-26-29-46-44(32-40)45-33-41(27-30-47(45)57(46)42-17-8-3-9-18-42)53-55-51(38-15-6-2-7-16-38)54-52(56-53)39-24-20-35(21-25-39)34-12-4-1-5-13-34/h1-21,24-29,31-33,37,47-51,53,55,58H,22-23,30H2,(H,54,56)
InChIKeyZEBXOPBFECEGPM-UHFFFAOYSA-N
XLogP11.55
TPSA39.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.05
LogP ≤ 511.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol?
The IUPAC name of 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol (CID 139551377) is 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol.
What is the SMILES notation for 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol?
The canonical SMILES for 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol is SC1C=CC2CCc3ccccc3C2C1c1ccc2c(c1)C1=CC(C3NC(c4ccc(-c5ccccc5)cc4)=NC(c4ccccc4)N3)=CCC1N2c1ccccc1.
What is the InChIKey of 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol?
The InChIKey is ZEBXOPBFECEGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H46N4S/c58-48-31-28-37-23-22-36-14-10-11-19-43(36)49(37)50(48)40-26-29-46-44(32-40)45-33-41(27-30-47(45)57(46)42-17-8-3-9-18-42)53-55-51(38-15-6-2-7-16-38)54-52(56-53)39-24-20-35(21-25-39)34-12-4-1-5-13-34/h1-21,24-29,31-33,37,47-51,53,55,58H,22-23,30H2,(H,54,56).
What are the key properties of 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol?
4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol has a molecular weight of 771.05 g/mol, XLogP of 11.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-phenyl-6-[4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl]-8,8a-dihydrocarbazol-3-yl]-3,4,4a,9,10,10a-hexahydrophenanthrene-3-thiol is sourced from PubChem (CID 139551377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).