14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene

C33H25ClN4 — CID 177455143

IUPAC14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene
SMILESCCn1c2ccccc2c2c(-c3ccccc3C)c3c(-c4ccccc4Cl)nn(-c4ccccc4)c3nc21
InChIInChI=1S/C33H25ClN4/c1-3-37-27-20-12-10-18-25(27)29-28(23-16-8-7-13-21(23)2)30-31(24-17-9-11-19-26(24)34)36-38(33(30)35-32(29)37)22-14-5-4-6-15-22/h4-20H,3H2,1-2H3
InChIKeyXXLANDQFQPPDBK-UHFFFAOYSA-N
MW513.04 g/mol
LogP8.84
Rot. Bonds4

About 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene

14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene (PubChem CID 177455143) has the molecular formula C33H25ClN4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene.

Molecular Properties

Compound Name14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene
PubChem CID177455143
Molecular FormulaC33H25ClN4
Molecular Weight513.04 g/mol
Exact Mass512.18
IUPAC Name14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene
SMILESCCn1c2ccccc2c2c(-c3ccccc3C)c3c(-c4ccccc4Cl)nn(-c4ccccc4)c3nc21
InChIInChI=1S/C33H25ClN4/c1-3-37-27-20-12-10-18-25(27)29-28(23-16-8-7-13-21(23)2)30-31(24-17-9-11-19-26(24)34)36-38(33(30)35-32(29)37)22-14-5-4-6-15-22/h4-20H,3H2,1-2H3
InChIKeyXXLANDQFQPPDBK-UHFFFAOYSA-N
XLogP8.84
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene?
The IUPAC name of 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene (CID 177455143) is 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene.
What is the SMILES notation for 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene?
The canonical SMILES for 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene is CCn1c2ccccc2c2c(-c3ccccc3C)c3c(-c4ccccc4Cl)nn(-c4ccccc4)c3nc21.
What is the InChIKey of 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene?
The InChIKey is XXLANDQFQPPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4/c1-3-37-27-20-12-10-18-25(27)29-28(23-16-8-7-13-21(23)2)30-31(24-17-9-11-19-26(24)34)36-38(33(30)35-32(29)37)22-14-5-4-6-15-22/h4-20H,3H2,1-2H3.
What are the key properties of 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene?
14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene has a molecular weight of 513.04 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-chlorophenyl)-8-ethyl-16-(2-methylphenyl)-12-phenyl-8,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),13-heptaene is sourced from PubChem (CID 177455143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).