4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline

C27H26N2 — CID 167247095

IUPAC4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline
SMILESCC1=NC2=c3nc(C)cc(-c4ccccc4)c3=CCC2(C)C(C2C=CC=CC2)=C1
InChIInChI=1S/C27H26N2/c1-18-16-23(20-10-6-4-7-11-20)22-14-15-27(3)24(21-12-8-5-9-13-21)17-19(2)29-26(27)25(22)28-18/h4-12,14,16-17,21H,13,15H2,1-3H3
InChIKeyULXJHMSAYKGETG-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.89
Rot. Bonds2

About 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline

4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline (PubChem CID 167247095) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline
PubChem CID167247095
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline
SMILESCC1=NC2=c3nc(C)cc(-c4ccccc4)c3=CCC2(C)C(C2C=CC=CC2)=C1
InChIInChI=1S/C27H26N2/c1-18-16-23(20-10-6-4-7-11-20)22-14-15-27(3)24(21-12-8-5-9-13-21)17-19(2)29-26(27)25(22)28-18/h4-12,14,16-17,21H,13,15H2,1-3H3
InChIKeyULXJHMSAYKGETG-UHFFFAOYSA-N
XLogP4.89
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 137091225
2-cyclohexa-2,4-dien-1-yl-5,5-dimethyl-7-(4-naphthalen-2-ylphenyl)-4-phenylindeno[1,2-d]pyrimidine
CID 144636094
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
CID 167257422
2-cyclohexa-2,4-dien-1-yl-4-[3-[3-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 146669719
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 152947779
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
10-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
CID 137469096
4-[4-[6-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]fluoranthen-3-yl]benzonitrile
CID 156575643
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
3-cyclohexa-2,4-dien-1-yl-4,5-diphenyl-1,2,4-triazole
CID 149086143
2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
CID 142403071

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline (CID 167247095) is 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline is CC1=NC2=c3nc(C)cc(-c4ccccc4)c3=CCC2(C)C(C2C=CC=CC2)=C1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline?
The InChIKey is ULXJHMSAYKGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-18-16-23(20-10-6-4-7-11-20)22-14-15-27(3)24(21-12-8-5-9-13-21)17-19(2)29-26(27)25(22)28-18/h4-12,14,16-17,21H,13,15H2,1-3H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline?
4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline has a molecular weight of 378.52 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-2,4a,9-trimethyl-7-phenyl-5H-1,10-phenanthroline is sourced from PubChem (CID 167247095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).