2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine

C50H37N3 — CID 167135729

IUPAC2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine
SMILESC=C(/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1)c1c(-c2ccc(-c3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C50H37N3/c1-35(47-45-24-13-12-21-41(45)33-34-46(47)42-29-25-39(26-30-42)37-17-6-3-7-18-37)15-14-16-36(2)48-51-49(43-22-10-5-11-23-43)53-50(52-48)44-31-27-40(28-32-44)38-19-8-4-9-20-38/h3-34H,1H2,2H3/b15-14-,36-16+
InChIKeyPCDUFTZEXVXSSH-BLNAOOBNSA-N
MW679.87 g/mol
LogP13.03
Rot. Bonds9

About 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine (PubChem CID 167135729) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine
PubChem CID167135729
Molecular FormulaC50H37N3
Molecular Weight679.87 g/mol
Exact Mass679.30
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine
SMILESC=C(/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1)c1c(-c2ccc(-c3ccccc3)cc2)ccc2ccccc12
InChIInChI=1S/C50H37N3/c1-35(47-45-24-13-12-21-41(45)33-34-46(47)42-29-25-39(26-30-42)37-17-6-3-7-18-37)15-14-16-36(2)48-51-49(43-22-10-5-11-23-43)53-50(52-48)44-31-27-40(28-32-44)38-19-8-4-9-20-38/h3-34H,1H2,2H3/b15-14-,36-16+
InChIKeyPCDUFTZEXVXSSH-BLNAOOBNSA-N
XLogP13.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
CID 135245174
bromomethane;2-[(2E,4Z)-hepta-2,4-dien-6-yn-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 145073108
2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-[4-[1-[4-[4-[3-[(3Z)-hexa-1,3,5-trien-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylethyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 130392370
8-[4-[4-(4-phenylphenyl)-6-[(2E,4E)-5-quinolin-8-ylhexa-2,4-dien-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 139297111
2-(1-phenylnaphthalen-2-yl)-4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176632434
N-[(1Z,3E)-4-[4-[4-[4-(2,6-dimethyl-3-pyridinyl)phenyl]-6-[3-naphthalen-1-yl-5-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]penta-1,3-dienyl]methanimine
CID 129297494
2,4-diphenyl-6-[4-[2-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 155105161
2-[(E,4Z)-4-(2-methylidene-1-benzofuran-3-ylidene)but-2-en-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 155357125
2-chloro-4-phenyl-6-[4-(4-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171439560
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
2,4-diphenyl-6-[4-[7-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 121258017
2-[4-[8-[(2E,4E)-5-(4,6-diphenylpyrimidin-2-yl)hexa-2,4-dien-2-yl]phenanthren-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 130440101

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine (CID 167135729) is 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine is C=C(/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1)c1c(-c2ccc(-c3ccccc3)cc2)ccc2ccccc12.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine?
The InChIKey is PCDUFTZEXVXSSH-BLNAOOBNSA-N. The full InChI is InChI=1S/C50H37N3/c1-35(47-45-24-13-12-21-41(45)33-34-46(47)42-29-25-39(26-30-42)37-17-6-3-7-18-37)15-14-16-36(2)48-51-49(43-22-10-5-11-23-43)53-50(52-48)44-31-27-40(28-32-44)38-19-8-4-9-20-38/h3-34H,1H2,2H3/b15-14-,36-16+.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine?
2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine has a molecular weight of 679.87 g/mol, XLogP of 13.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-[(2E,4Z)-6-[2-(4-phenylphenyl)naphthalen-1-yl]hepta-2,4,6-trien-2-yl]-1,3,5-triazine is sourced from PubChem (CID 167135729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).