5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one

C60H46N4O2 — CID 142512923

IUPAC5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one
SMILESCC.O=c1c2ccccc2c2ccc3cccnc3c2n1-c1cc(C2=CCCC=C2)cc(-c2ccccc2)c1.O=c1c2cccnc2c2ccccc2n1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C34H24N2O.C24H16N2O.C2H6/c37-34-31-16-8-7-15-29(31)30-18-17-25-14-9-19-35-32(25)33(30)36(34)28-21-26(23-10-3-1-4-11-23)20-27(22-28)24-12-5-2-6-13-24;27-24-21-13-7-15-25-23(21)20-12-4-5-14-22(20)26(24)19-11-6-10-18(16-19)17-8-2-1-3-9-17;1-2/h1,3-5,7-22H,2,6H2;1-16H;1-2H3
InChIKeyHWYGQAYJYOCCBZ-UHFFFAOYSA-N
MW855.05 g/mol
LogP14.32
Rot. Bonds5

About 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one

5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one (PubChem CID 142512923) has the molecular formula C60H46N4O2 and a molecular weight of 855.05 g/mol. Its IUPAC name is 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one
PubChem CID142512923
Molecular FormulaC60H46N4O2
Molecular Weight855.05 g/mol
Exact Mass854.36
IUPAC Name5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one
SMILESCC.O=c1c2ccccc2c2ccc3cccnc3c2n1-c1cc(C2=CCCC=C2)cc(-c2ccccc2)c1.O=c1c2cccnc2c2ccccc2n1-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C34H24N2O.C24H16N2O.C2H6/c37-34-31-16-8-7-15-29(31)30-18-17-25-14-9-19-35-32(25)33(30)36(34)28-21-26(23-10-3-1-4-11-23)20-27(22-28)24-12-5-2-6-13-24;27-24-21-13-7-15-25-23(21)20-12-4-5-14-22(20)26(24)19-11-6-10-18(16-19)17-8-2-1-3-9-17;1-2/h1,3-5,7-22H,2,6H2;1-16H;1-2H3
InChIKeyHWYGQAYJYOCCBZ-UHFFFAOYSA-N
XLogP14.32
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-diphenylphenyl)-9-[3-[3-(5-oxobenzo[h][1,6]naphthyridin-6-yl)phenyl]phenyl]benzo[c][1,10]phenanthrolin-6-one
CID 137401870
1-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)quinoxaline-2,3-dione
CID 122491735
24-(3-cyclohexa-1,5-dien-1-ylphenyl)-6,10-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;ethane
CID 144604490
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063273
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
5-[3-[3-(8,9-dihydropyrido[3,2-b]indol-5-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 154556268
9-[3-carbazol-9-yl-5-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-pyridinyl]phenyl]carbazole
CID 170151461
3-(3-cyclohexa-1,5-dien-1-ylphenyl)-7-(3,5-diphenylphenyl)-10-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]pyrrolo[3,2-a]carbazole
CID 144815906
5-(3-triphenylen-2-ylphenyl)pyrido[4,3-c][1,5]naphthyridin-6-one
CID 146311269
9-[3-[5-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381314
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one (CID 142512923) is 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one is CC.O=c1c2ccccc2c2ccc3cccnc3c2n1-c1cc(C2=CCCC=C2)cc(-c2ccccc2)c1.O=c1c2cccnc2c2ccccc2n1-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one?
The InChIKey is HWYGQAYJYOCCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O.C24H16N2O.C2H6/c37-34-31-16-8-7-15-29(31)30-18-17-25-14-9-19-35-32(25)33(30)36(34)28-21-26(23-10-3-1-4-11-23)20-27(22-28)24-12-5-2-6-13-24;27-24-21-13-7-15-25-23(21)20-12-4-5-14-22(20)26(24)19-11-6-10-18(16-19)17-8-2-1-3-9-17;1-2/h1,3-5,7-22H,2,6H2;1-16H;1-2H3.
What are the key properties of 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one?
5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one has a molecular weight of 855.05 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)benzo[c][1,10]phenanthrolin-6-one;ethane;6-(3-phenylphenyl)benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 142512923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).