6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline

C40H24N2 — CID 118861981

IUPAC6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2cc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc3c3ncccc23)cc1
InChIInChI=1S/C40H24N2/c1-2-6-25(7-3-1)35-24-31-19-22-36(42-39(31)40-34(35)10-5-23-41-40)27-13-11-26(12-14-27)32-20-17-30-16-15-28-8-4-9-29-18-21-33(32)38(30)37(28)29/h1-24H
InChIKeyBVNXJWPFAPDODD-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.68
Rot. Bonds3

About 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline

6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline (PubChem CID 118861981) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
PubChem CID118861981
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline
SMILESc1ccc(-c2cc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc3c3ncccc23)cc1
InChIInChI=1S/C40H24N2/c1-2-6-25(7-3-1)35-24-31-19-22-36(42-39(31)40-34(35)10-5-23-41-40)27-13-11-26(12-14-27)32-20-17-30-16-15-28-8-4-9-29-18-21-33(32)38(30)37(28)29/h1-24H
InChIKeyBVNXJWPFAPDODD-UHFFFAOYSA-N
XLogP10.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-(4-pyren-4-ylphenyl)-1,10-phenanthroline
CID 154932795
2-phenyl-9-(4-pyren-1-ylphenyl)-1,10-phenanthroline
CID 121460965
2-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472822
1-phenylpyreno[1,2-b]pyridine
CID 89296855
5-[4-[7-[2-(4-phenylphenyl)quinolin-7-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780633
2-[4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509162
4-[4-[6-(2-pyren-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 129208858
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline (CID 118861981) is 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline is c1ccc(-c2cc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc3c3ncccc23)cc1.
What is the InChIKey of 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
The InChIKey is BVNXJWPFAPDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-2-6-25(7-3-1)35-24-31-19-22-36(42-39(31)40-34(35)10-5-23-41-40)27-13-11-26(12-14-27)32-20-17-30-16-15-28-8-4-9-29-18-21-33(32)38(30)37(28)29/h1-24H.
What are the key properties of 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline?
6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline has a molecular weight of 532.65 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-(4-pyren-1-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 118861981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).