(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C30H23Cl3N4 — CID 2425393

IUPAC(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc(Cl)cc2)N2C=C(Cl)C=C(Cl)C2=N3)cc1
InChIInChI=1S/C30H23Cl3N4/c1-2-6-19-9-11-20(12-10-19)27-26-28(21-13-15-22(31)16-14-21)36-18-23(32)17-25(33)29(36)34-30(26)37(35-27)24-7-4-3-5-8-24/h3-5,7-18,28H,2,6H2,1H3/t28-/m0/s1
InChIKeyOWGBDXBENJDTQZ-NDEPHWFRSA-N
MW545.90 g/mol
LogP8.80
Rot. Bonds5

About (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 2425393) has the molecular formula C30H23Cl3N4 and a molecular weight of 545.90 g/mol. Its IUPAC name is (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID2425393
Molecular FormulaC30H23Cl3N4
Molecular Weight545.90 g/mol
Exact Mass544.10
IUPAC Name(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc(Cl)cc2)N2C=C(Cl)C=C(Cl)C2=N3)cc1
InChIInChI=1S/C30H23Cl3N4/c1-2-6-19-9-11-20(12-10-19)27-26-28(21-13-15-22(31)16-14-21)36-18-23(32)17-25(33)29(36)34-30(26)37(35-27)24-7-4-3-5-8-24/h3-5,7-18,28H,2,6H2,1H3/t28-/m0/s1
InChIKeyOWGBDXBENJDTQZ-NDEPHWFRSA-N
XLogP8.80
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.90
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Related Compounds

4-(4-Chlorophenyl)-3-methyl-1,5-diphenyl-4,7-dihydropyrazolo[5,4-d]pyrimidin-6-one
CID 3956519
3-[3,5-Bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-6-phenylpyridazine
CID 127029075
N-(2-chlorobenzylidene)-N-(1,3-diphenyl-1H-pyrazol-5-yl)amine
CID 9618162
4-(4-chlorophenyl)-N,N-dimethyl-5-phenyl-1-propan-2-yl-4H-pyrazolo[5,4-d]pyrimidin-6-amine
CID 16349687
4-(2-Chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrazolo[3,4-d]pyrimido[1,2-a]pyrimidine
CID 132278293
7-(4-chlorophenyl)-3-methyl-1,5-diphenyl-7,8-dihydro-6H-pyrazolo[4,5-b][1,4]diazepine
CID 135772464
7-(4-Chlorophenyl)-2-methyl-5-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidine
CID 15516976
10,12-Dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 4005864
1-[3-(4-Chlorophenyl)-1-(3-fluorophenyl)pyrazol-5-yl]-4-phenylpiperazine
CID 57332355
(E)-3-tert-Butyl-4-(4-chlorobenzyl)-N-(4-chlorobenzylidene)-1-phenyl-1H-pyrazol-5-amine
CID 139061636
5-[(E)-(4-chlorophenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
CID 9583797
1-(2-chlorophenyl)-N-(1,3-diphenylpyrazol-5-yl)methanimine
CID 1239934

Frequently Asked Questions

What is the IUPAC name of (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 2425393) is (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is CCCc1ccc(-c2nn(-c3ccccc3)c3c2[C@H](c2ccc(Cl)cc2)N2C=C(Cl)C=C(Cl)C2=N3)cc1.
What is the InChIKey of (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is OWGBDXBENJDTQZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H23Cl3N4/c1-2-6-19-9-11-20(12-10-19)27-26-28(21-13-15-22(31)16-14-21)36-18-23(32)17-25(33)29(36)34-30(26)37(35-27)24-7-4-3-5-8-24/h3-5,7-18,28H,2,6H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
(2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 545.90 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10,12-dichloro-2-(4-chlorophenyl)-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 2425393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).