5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

C49H33N7 — CID 137484488

IUPAC5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESC/C=C(\C=C(/C)c1cc2cccnc2c2ncccc12)c1nc(-c2cccc(-c3cc4cccnc4c4ncccc34)c2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C49H33N7/c1-3-31(25-30(2)41-28-35-15-7-21-50-43(35)45-39(41)17-9-23-52-45)47-54-48(56-49(55-47)38-20-19-32-11-4-5-12-33(32)26-38)37-14-6-13-34(27-37)42-29-36-16-8-22-51-44(36)46-40(42)18-10-24-53-46/h3-29H,1-2H3/b30-25+,31-3+
InChIKeySLDNZYSZQKSMRN-YJABTSGSSA-N
MW719.85 g/mol
LogP11.73
Rot. Bonds6

About 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline

5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 137484488) has the molecular formula C49H33N7 and a molecular weight of 719.85 g/mol. Its IUPAC name is 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
PubChem CID137484488
Molecular FormulaC49H33N7
Molecular Weight719.85 g/mol
Exact Mass719.28
IUPAC Name5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
SMILESC/C=C(\C=C(/C)c1cc2cccnc2c2ncccc12)c1nc(-c2cccc(-c3cc4cccnc4c4ncccc34)c2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C49H33N7/c1-3-31(25-30(2)41-28-35-15-7-21-50-43(35)45-39(41)17-9-23-52-45)47-54-48(56-49(55-47)38-20-19-32-11-4-5-12-33(32)26-38)37-14-6-13-34(27-37)42-29-36-16-8-22-51-44(36)46-40(42)18-10-24-53-46/h3-29H,1-2H3/b30-25+,31-3+
InChIKeySLDNZYSZQKSMRN-YJABTSGSSA-N
XLogP11.73
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline with MolForge

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Related Compounds

Baquiloprim
CID 9861430
Pyrido[3,4-G]quinazoline-2,10-Diamine
CID 118988439
5-[(7,9,9-trimethyl-10H-1,10-phenanthrolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 44301313
7-Methyl-6-[1-(5-pyridin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 141370316
5-Methyl-6-[1-(5-pyridin-4-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 141370343
Dibenzo(f,h)pyrido(2,3-b)quinoxaline
CID 258692
7-Methyl-6-[1-(5-quinolin-3-ylimidazo[4,5-b]pyrazin-3-yl)ethyl]quinoline
CID 86566631
2-[[2-Ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
CID 134140805
2-[[2-Methyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline bromide
CID 134147191
2-[[2-Ethyl-3-(naphthalen-2-ylmethyl)imidazol-3-ium-1-yl]methyl]quinoline chloride
CID 134156018
2-[[3-(Naphthalen-2-ylmethyl)-2-propylimidazol-3-ium-1-yl]methyl]quinoline chloride
CID 134157886
6-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155513851

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline (CID 137484488) is 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is C/C=C(\C=C(/C)c1cc2cccnc2c2ncccc12)c1nc(-c2cccc(-c3cc4cccnc4c4ncccc34)c2)nc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is SLDNZYSZQKSMRN-YJABTSGSSA-N. The full InChI is InChI=1S/C49H33N7/c1-3-31(25-30(2)41-28-35-15-7-21-50-43(35)45-39(41)17-9-23-52-45)47-54-48(56-49(55-47)38-20-19-32-11-4-5-12-33(32)26-38)37-14-6-13-34(27-37)42-29-36-16-8-22-51-44(36)46-40(42)18-10-24-53-46/h3-29H,1-2H3/b30-25+,31-3+.
What are the key properties of 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline?
5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 719.85 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-naphthalen-2-yl-6-[(2E,4E)-5-(1,10-phenanthrolin-5-yl)hexa-2,4-dien-3-yl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 137484488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).