4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C35H38N4 — CID 123441933

IUPAC4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C3CCCCC3)ccc21
InChIInChI=1S/C35H38N4/c1-3-35(4-2)24-32-38(27-15-9-6-10-16-27)33-34(37-22-21-36-33)39(32)31-23-26(19-20-30(31)35)29-18-12-11-17-28(29)25-13-7-5-8-14-25/h6,9-12,15-23,25,32H,3-5,7-8,13-14,24H2,1-2H3
InChIKeyPGVGHDWUWACVSD-UHFFFAOYSA-N
MW514.72 g/mol
LogP9.27
Rot. Bonds5

About 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123441933) has the molecular formula C35H38N4 and a molecular weight of 514.72 g/mol. Its IUPAC name is 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID123441933
Molecular FormulaC35H38N4
Molecular Weight514.72 g/mol
Exact Mass514.31
IUPAC Name4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCC1(CC)CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C3CCCCC3)ccc21
InChIInChI=1S/C35H38N4/c1-3-35(4-2)24-32-38(27-15-9-6-10-16-27)33-34(37-22-21-36-33)39(32)31-23-26(19-20-30(31)35)29-18-12-11-17-28(29)25-13-7-5-8-14-25/h6,9-12,15-23,25,32H,3-5,7-8,13-14,24H2,1-2H3
InChIKeyPGVGHDWUWACVSD-UHFFFAOYSA-N
XLogP9.27
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123441933) is 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCC1(CC)CC2N(c3ccccc3)c3nccnc3N2c2cc(-c3ccccc3C3CCCCC3)ccc21.
What is the InChIKey of 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is PGVGHDWUWACVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4/c1-3-35(4-2)24-32-38(27-15-9-6-10-16-27)33-34(37-22-21-36-33)39(32)31-23-26(19-20-30(31)35)29-18-12-11-17-28(29)25-13-7-5-8-14-25/h6,9-12,15-23,25,32H,3-5,7-8,13-14,24H2,1-2H3.
What are the key properties of 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 514.72 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylphenyl)-8,8-diethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123441933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).