(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one

C54H39N15O3 — CID 155542150

IUPAC(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(-n3nnnc3-c3nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C54H39N15O3/c1-34-4-10-37(11-5-34)16-31-46(70)40-19-25-43(26-20-40)67-52(58-61-64-67)49-55-50(53-59-62-65-68(53)44-27-21-41(22-28-44)47(71)32-17-38-12-6-35(2)7-13-38)57-51(56-49)54-60-63-66-69(54)45-29-23-42(24-30-45)48(72)33-18-39-14-8-36(3)9-15-39/h4-33H,1-3H3/b31-16+,32-17+,33-18+
InChIKeyYANAYKRRLNZPJK-HZAPWMNRSA-N
MW946.01 g/mol
LogP8.41
Rot. Bonds15

About (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one

(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 155542150) has the molecular formula C54H39N15O3 and a molecular weight of 946.01 g/mol. Its IUPAC name is (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID155542150
Molecular FormulaC54H39N15O3
Molecular Weight946.01 g/mol
Exact Mass945.34
IUPAC Name(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)c2ccc(-n3nnnc3-c3nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)n3)cc2)cc1
InChIInChI=1S/C54H39N15O3/c1-34-4-10-37(11-5-34)16-31-46(70)40-19-25-43(26-20-40)67-52(58-61-64-67)49-55-50(53-59-62-65-68(53)44-27-21-41(22-28-44)47(71)32-17-38-12-6-35(2)7-13-38)57-51(56-49)54-60-63-66-69(54)45-29-23-42(24-30-45)48(72)33-18-39-14-8-36(3)9-15-39/h4-33H,1-3H3/b31-16+,32-17+,33-18+
InChIKeyYANAYKRRLNZPJK-HZAPWMNRSA-N
XLogP8.41
TPSA220.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.01
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one (CID 155542150) is (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)c2ccc(-n3nnnc3-c3nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)nc(-c4nnnn4-c4ccc(C(=O)/C=C/c5ccc(C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is YANAYKRRLNZPJK-HZAPWMNRSA-N. The full InChI is InChI=1S/C54H39N15O3/c1-34-4-10-37(11-5-34)16-31-46(70)40-19-25-43(26-20-40)67-52(58-61-64-67)49-55-50(53-59-62-65-68(53)44-27-21-41(22-28-44)47(71)32-17-38-12-6-35(2)7-13-38)57-51(56-49)54-60-63-66-69(54)45-29-23-42(24-30-45)48(72)33-18-39-14-8-36(3)9-15-39/h4-33H,1-3H3/b31-16+,32-17+,33-18+.
What are the key properties of (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 946.01 g/mol, XLogP of 8.41, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[5-[4,6-bis[1-[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]tetrazol-5-yl]-1,3,5-triazin-2-yl]tetrazol-1-yl]phenyl]-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155542150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).