1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine

C37H33N — CID 174583345

IUPAC1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine
SMILESCc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(Cc3ccccc3)CC2)cc1.c1ccncc1
InChIInChI=1S/C32H28.C5H5N/c1-22-11-13-25(14-12-22)28-17-16-26(21-23-7-3-2-4-8-23)29-19-20-30-27-10-6-5-9-24(27)15-18-31(30)32(28)29;1-2-4-6-5-3-1/h2-14,18-20,26H,15-17,21H2,1H3;1-5H
InChIKeyHMGWILXEFRUZGW-UHFFFAOYSA-N
MW491.68 g/mol
LogP7.40
Rot. Bonds3

About 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine

1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine (PubChem CID 174583345) has the molecular formula C37H33N and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine.

Molecular Properties

Compound Name1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine
PubChem CID174583345
Molecular FormulaC37H33N
Molecular Weight491.68 g/mol
Exact Mass491.26
IUPAC Name1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine
SMILESCc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(Cc3ccccc3)CC2)cc1.c1ccncc1
InChIInChI=1S/C32H28.C5H5N/c1-22-11-13-25(14-12-22)28-17-16-26(21-23-7-3-2-4-8-23)29-19-20-30-27-10-6-5-9-24(27)15-18-31(30)32(28)29;1-2-4-6-5-3-1/h2-14,18-20,26H,15-17,21H2,1H3;1-5H
InChIKeyHMGWILXEFRUZGW-UHFFFAOYSA-N
XLogP7.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine?
The IUPAC name of 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine (CID 174583345) is 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine.
What is the SMILES notation for 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine?
The canonical SMILES for 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine is Cc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)C(Cc3ccccc3)CC2)cc1.c1ccncc1.
What is the InChIKey of 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine?
The InChIKey is HMGWILXEFRUZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28.C5H5N/c1-22-11-13-25(14-12-22)28-17-16-26(21-23-7-3-2-4-8-23)29-19-20-30-27-10-6-5-9-24(27)15-18-31(30)32(28)29;1-2-4-6-5-3-1/h2-14,18-20,26H,15-17,21H2,1H3;1-5H.
What are the key properties of 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine?
1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine has a molecular weight of 491.68 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-methylphenyl)-1,2,3,6-tetrahydrochrysene;pyridine is sourced from PubChem (CID 174583345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).