10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C29H22Cl2N4O — CID 4218651

IUPAC10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2C3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H22Cl2N4O/c1-18-11-13-22(14-12-18)35-29-26(19(2)33-35)27(34-17-21(30)16-25(31)28(34)32-29)20-7-6-10-24(15-20)36-23-8-4-3-5-9-23/h3-17,27H,1-2H3
InChIKeyHNKSHFCPTAKBQT-UHFFFAOYSA-N
MW513.43 g/mol
LogP7.93
Rot. Bonds4

About 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 4218651) has the molecular formula C29H22Cl2N4O and a molecular weight of 513.43 g/mol. Its IUPAC name is 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID4218651
Molecular FormulaC29H22Cl2N4O
Molecular Weight513.43 g/mol
Exact Mass512.12
IUPAC Name10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2C3c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C29H22Cl2N4O/c1-18-11-13-22(14-12-18)35-29-26(19(2)33-35)27(34-17-21(30)16-25(31)28(34)32-29)20-7-6-10-24(15-20)36-23-8-4-3-5-9-23/h3-17,27H,1-2H3
InChIKeyHNKSHFCPTAKBQT-UHFFFAOYSA-N
XLogP7.93
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-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

5-cyclopropyl-6-(2-fluorophenyl)-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
CID 4832564
(17S)-N-(4-butoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1574196
(17R)-N-(4-butoxyphenyl)-17-(2-fluorophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 1574198
(17S)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2007330
(17R)-17-(2-fluorophenyl)-N-(4-methoxyphenyl)-15-methyl-13-(4-methylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
CID 2007331
(2S)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2113443
(2R)-10,12-dichloro-2-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2113444
(2R)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425377
(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-6-phenyl-4-(4-propylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425379
(2R)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425453
(2S)-10,12-dichloro-2-[2-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425455
(2S)-10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
CID 2425563

Frequently Asked Questions

What is the IUPAC name of 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 4218651) is 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2C3c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is HNKSHFCPTAKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O/c1-18-11-13-22(14-12-18)35-29-26(19(2)33-35)27(34-17-21(30)16-25(31)28(34)32-29)20-7-6-10-24(15-20)36-23-8-4-3-5-9-23/h3-17,27H,1-2H3.
What are the key properties of 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 513.43 g/mol, XLogP of 7.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dichloro-4-methyl-6-(4-methylphenyl)-2-(3-phenoxyphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 4218651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).