7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline

C46H37N3 — CID 163878665

IUPAC7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline
SMILESCC1CC=CC=C1c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3nc4c(nc3c2)c2c(n4-c3ccccc3)C(C)CC=C2)c1
InChIInChI=1S/C46H37N3/c1-30-12-9-10-18-40(30)38-27-36(34-22-20-33(21-23-34)32-14-5-3-6-15-32)26-37(28-38)35-24-25-42-43(29-35)47-44-41-19-11-13-31(2)45(41)49(46(44)48-42)39-16-7-4-8-17-39/h3-11,14-31H,12-13H2,1-2H3
InChIKeyPREBEJWRTPLIDK-UHFFFAOYSA-N
MW631.82 g/mol
LogP12.07
Rot. Bonds5

About 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline

7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline (PubChem CID 163878665) has the molecular formula C46H37N3 and a molecular weight of 631.82 g/mol. Its IUPAC name is 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline
PubChem CID163878665
Molecular FormulaC46H37N3
Molecular Weight631.82 g/mol
Exact Mass631.30
IUPAC Name7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline
SMILESCC1CC=CC=C1c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3nc4c(nc3c2)c2c(n4-c3ccccc3)C(C)CC=C2)c1
InChIInChI=1S/C46H37N3/c1-30-12-9-10-18-40(30)38-27-36(34-22-20-33(21-23-34)32-14-5-3-6-15-32)26-37(28-38)35-24-25-42-43(29-35)47-44-41-19-11-13-31(2)45(41)49(46(44)48-42)39-16-7-4-8-17-39/h3-11,14-31H,12-13H2,1-2H3
InChIKeyPREBEJWRTPLIDK-UHFFFAOYSA-N
XLogP12.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-6-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-phenylphenyl]-1,3,5-triazine
CID 145237182
2-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-phenylphenyl)phenyl]-6-phenylindolo[2,3-b]quinoxaline
CID 162702031
2-[9-[3-[6-(6-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-pyridinyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 144956732
2-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154932801
9-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenylindolo[3,2-b]quinoxaline
CID 162702048
N-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-4-phenylaniline
CID 129042279
4-methyl-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-2-phenylpyrimidine
CID 156510300
5-bromo-3-(6-methylcyclohexa-1,3-dien-1-yl)-9-phenylcarbazole
CID 146177448
6-(9H-carbazol-3-yl)-1-methyl-9-(3-phenylphenyl)-1,2-dihydrocarbazole
CID 166670155
9-(9-phenylcarbazol-3-yl)-6-(4-phenylphenyl)indolo[3,2-b]quinoxaline
CID 90336687
9-[4-[4-cyclohexa-1,3-dien-1-yl-6-(6,8-diphenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-1-methyl-1,2-dihydrocarbazole
CID 170065557
6-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]indolo[3,2-c]quinoline
CID 146481026

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline?
The IUPAC name of 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline (CID 163878665) is 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline.
What is the SMILES notation for 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline?
The canonical SMILES for 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline is CC1CC=CC=C1c1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc3nc4c(nc3c2)c2c(n4-c3ccccc3)C(C)CC=C2)c1.
What is the InChIKey of 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline?
The InChIKey is PREBEJWRTPLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3/c1-30-12-9-10-18-40(30)38-27-36(34-22-20-33(21-23-34)32-14-5-3-6-15-32)26-37(28-38)35-24-25-42-43(29-35)47-44-41-19-11-13-31(2)45(41)49(46(44)48-42)39-16-7-4-8-17-39/h3-11,14-31H,12-13H2,1-2H3.
What are the key properties of 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline?
7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline has a molecular weight of 631.82 g/mol, XLogP of 12.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[3-(6-methylcyclohexa-1,3-dien-1-yl)-5-(4-phenylphenyl)phenyl]-6-phenyl-7,8-dihydroindolo[2,3-b]quinoxaline is sourced from PubChem (CID 163878665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).