3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline

C46H32N4 — CID 138600432

IUPAC3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline
SMILESC/C=C(\C=C/Cc1cnc2ccccc2c1)c1nc(-c2cc3ccccc3c3ccccc23)nc(-c2cc3ccccc3c3ccccc23)n1
InChIInChI=1S/C46H32N4/c1-2-31(18-13-14-30-26-34-17-5-12-25-43(34)47-29-30)44-48-45(41-27-32-15-3-6-19-35(32)37-21-8-10-23-39(37)41)50-46(49-44)42-28-33-16-4-7-20-36(33)38-22-9-11-24-40(38)42/h2-13,15-29H,14H2,1H3/b18-13-,31-2+
InChIKeyQCCQMFQSDPZJJL-HINIQQFMSA-N
MW640.79 g/mol
LogP11.57
Rot. Bonds6

About 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline

3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline (PubChem CID 138600432) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline.

Molecular Properties

Compound Name3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline
PubChem CID138600432
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline
SMILESC/C=C(\C=C/Cc1cnc2ccccc2c1)c1nc(-c2cc3ccccc3c3ccccc23)nc(-c2cc3ccccc3c3ccccc23)n1
InChIInChI=1S/C46H32N4/c1-2-31(18-13-14-30-26-34-17-5-12-25-43(34)47-29-30)44-48-45(41-27-32-15-3-6-19-35(32)37-21-8-10-23-39(37)41)50-46(49-44)42-28-33-16-4-7-20-36(33)38-22-9-11-24-40(38)42/h2-13,15-29H,14H2,1H3/b18-13-,31-2+
InChIKeyQCCQMFQSDPZJJL-HINIQQFMSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Aminoisoquinoline, 15
CID 24863584
2-m-Tolyl-1,8-naphthyridine
CID 44434718
2-(3,4-Dimethylphenyl)-1,8-naphthyridine
CID 44434720
Pyrido[3,4-G]quinazolin-2-Amine
CID 118988440
N-(4-methylphenyl)-4-quinolin-3-ylpyrimidin-2-amine
CID 44820377
5-Methyl-6-[(pyren-1-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 472845
2-(4-tert-butylphenyl)-N-(3-pyridinylmethyl)-4-quinazolinamine
CID 1185486
N-naphthalen-1-yl-2-pyridin-4-ylquinazolin-4-amine
CID 921313
4,8-Dimethyl-2-[4-(2-pyrimidinyl)piperazino]quinoline
CID 1488106
N-[(4-methylphenyl)methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2454709

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline?
The IUPAC name of 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline (CID 138600432) is 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline.
What is the SMILES notation for 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline?
The canonical SMILES for 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline is C/C=C(\C=C/Cc1cnc2ccccc2c1)c1nc(-c2cc3ccccc3c3ccccc23)nc(-c2cc3ccccc3c3ccccc23)n1.
What is the InChIKey of 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline?
The InChIKey is QCCQMFQSDPZJJL-HINIQQFMSA-N. The full InChI is InChI=1S/C46H32N4/c1-2-31(18-13-14-30-26-34-17-5-12-25-43(34)47-29-30)44-48-45(41-27-32-15-3-6-19-35(32)37-21-8-10-23-39(37)41)50-46(49-44)42-28-33-16-4-7-20-36(33)38-22-9-11-24-40(38)42/h2-13,15-29H,14H2,1H3/b18-13-,31-2+.
What are the key properties of 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline?
3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline has a molecular weight of 640.79 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,4E)-4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]hexa-2,4-dienyl]quinoline is sourced from PubChem (CID 138600432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).