3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one

C31H18Cl3N5OS — CID 14851893

IUPAC3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4cc(Cl)ccc4c4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H18Cl3N5OS/c1-17-36-37-28-16-35-29(23-6-2-3-7-26(23)34)25-15-20(41-31(25)39(17)28)5-4-12-38-27-14-19(33)9-11-22(27)21-10-8-18(32)13-24(21)30(38)40/h2-3,6-11,13-15H,12,16H2,1H3
InChIKeyKVKMLKCPLXQHGB-UHFFFAOYSA-N
MW614.95 g/mol
LogP7.47
Rot. Bonds2

About 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one

3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one (PubChem CID 14851893) has the molecular formula C31H18Cl3N5OS and a molecular weight of 614.95 g/mol. Its IUPAC name is 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one.

Molecular Properties

Compound Name3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one
PubChem CID14851893
Molecular FormulaC31H18Cl3N5OS
Molecular Weight614.95 g/mol
Exact Mass613.03
IUPAC Name3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one
SMILESCc1nnc2n1-c1sc(C#CCn3c(=O)c4cc(Cl)ccc4c4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C31H18Cl3N5OS/c1-17-36-37-28-16-35-29(23-6-2-3-7-26(23)34)25-15-20(41-31(25)39(17)28)5-4-12-38-27-14-19(33)9-11-22(27)21-10-8-18(32)13-24(21)30(38)40/h2-3,6-11,13-15H,12,16H2,1H3
InChIKeyKVKMLKCPLXQHGB-UHFFFAOYSA-N
XLogP7.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one?
The IUPAC name of 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one (CID 14851893) is 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one.
What is the SMILES notation for 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one?
The canonical SMILES for 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one is Cc1nnc2n1-c1sc(C#CCn3c(=O)c4cc(Cl)ccc4c4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one?
The InChIKey is KVKMLKCPLXQHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl3N5OS/c1-17-36-37-28-16-35-29(23-6-2-3-7-26(23)34)25-15-20(41-31(25)39(17)28)5-4-12-38-27-14-19(33)9-11-22(27)21-10-8-18(32)13-24(21)30(38)40/h2-3,6-11,13-15H,12,16H2,1H3.
What are the key properties of 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one?
3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one has a molecular weight of 614.95 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dichloro-5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one is sourced from PubChem (CID 14851893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).