1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole

C40H33N3 — CID 145212107

IUPAC1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole
SMILESCn1nc(-c2cccc(C3=CC(c4ccccc4C4=CC=CC=C(c5ccccc5)C4)CC=C3)c2)nc1-c1ccccc1
InChIInChI=1S/C40H33N3/c1-43-40(30-16-6-3-7-17-30)41-39(42-43)36-23-13-21-33(28-36)32-20-12-22-35(27-32)38-25-11-10-24-37(38)34-19-9-8-18-31(26-34)29-14-4-2-5-15-29/h2-21,23-25,27-28,35H,22,26H2,1H3
InChIKeyPSNPVEVOWMZEAP-UHFFFAOYSA-N
MW555.73 g/mol
LogP9.70
Rot. Bonds6

About 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole

1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole (PubChem CID 145212107) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole
PubChem CID145212107
Molecular FormulaC40H33N3
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole
SMILESCn1nc(-c2cccc(C3=CC(c4ccccc4C4=CC=CC=C(c5ccccc5)C4)CC=C3)c2)nc1-c1ccccc1
InChIInChI=1S/C40H33N3/c1-43-40(30-16-6-3-7-17-30)41-39(42-43)36-23-13-21-33(28-36)32-20-12-22-35(27-32)38-25-11-10-24-37(38)34-19-9-8-18-31(26-34)29-14-4-2-5-15-29/h2-21,23-25,27-28,35H,22,26H2,1H3
InChIKeyPSNPVEVOWMZEAP-UHFFFAOYSA-N
XLogP9.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 163689498
2-methyl-4-[3-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-phenylpyrimidine
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CID 23170334
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CID 62947082
4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
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N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[3-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
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3-dibenzothiophen-4-yl-1-methyl-5-phenyl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole (CID 145212107) is 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole is Cn1nc(-c2cccc(C3=CC(c4ccccc4C4=CC=CC=C(c5ccccc5)C4)CC=C3)c2)nc1-c1ccccc1.
What is the InChIKey of 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole?
The InChIKey is PSNPVEVOWMZEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N3/c1-43-40(30-16-6-3-7-17-30)41-39(42-43)36-23-13-21-33(28-36)32-20-12-22-35(27-32)38-25-11-10-24-37(38)34-19-9-8-18-31(26-34)29-14-4-2-5-15-29/h2-21,23-25,27-28,35H,22,26H2,1H3.
What are the key properties of 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole?
1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole has a molecular weight of 555.73 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-3-[3-[3-[2-(6-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 145212107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).