5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline

C51H37N2+ — CID 177396157

IUPAC5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline
SMILESCn1c2c(/C=C/C=C/C=C3\c4ccccc4-c4c(-c5ccccc5)c5ccccc5[n+](C)c43)c3ccccc3c-2c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C51H37N2/c1-52-44-32-18-16-30-42(44)46(34-20-6-3-7-21-34)48-38-26-14-12-24-36(38)40(50(48)52)28-10-5-11-29-41-37-25-13-15-27-39(37)49-47(35-22-8-4-9-23-35)43-31-17-19-33-45(43)53(2)51(41)49/h3-33H,1-2H3/q+1
InChIKeyCCGFSANDHJPBSR-UHFFFAOYSA-N
MW677.87 g/mol
LogP12.43
Rot. Bonds5

About 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline

5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline (PubChem CID 177396157) has the molecular formula C51H37N2+ and a molecular weight of 677.87 g/mol. Its IUPAC name is 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline.

Molecular Properties

Compound Name5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline
PubChem CID177396157
Molecular FormulaC51H37N2+
Molecular Weight677.87 g/mol
Exact Mass677.30
IUPAC Name5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline
SMILESCn1c2c(/C=C/C=C/C=C3\c4ccccc4-c4c(-c5ccccc5)c5ccccc5[n+](C)c43)c3ccccc3c-2c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C51H37N2/c1-52-44-32-18-16-30-42(44)46(34-20-6-3-7-21-34)48-38-26-14-12-24-36(38)40(50(48)52)28-10-5-11-29-41-37-25-13-15-27-39(37)49-47(35-22-8-4-9-23-35)43-31-17-19-33-45(43)53(2)51(41)49/h3-33H,1-2H3/q+1
InChIKeyCCGFSANDHJPBSR-UHFFFAOYSA-N
XLogP12.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline with MolForge

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Related Compounds

1-methyl-2,3-diphenylindole
CID 11426096
11-methyl-5,6-diphenylbenzo[a]carbazole
CID 102308000
2-iodo-1-methyl-3-phenylindole
CID 76846489
1-methyl-3-methylsulfonyl-2-phenylindole
CID 102275352
3-(1-methyl-2-phenylindol-3-yl)-1-phenylprop-2-en-1-one
CID 67199866
1-methyl-3-[(E,3Z)-3-(1-methyl-2-phenylbenzo[g]indol-1-ium-3-ylidene)prop-1-enyl]-2-phenylbenzo[g]indole
CID 23341909
10-methyl-14,21-diphenyl-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 58131761
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
2,3,11-trimethyl-5,6-diphenylbenzo[a]carbazole
CID 71620291
3-(4-chlorophenyl)-2-(2-methoxyphenyl)-1-methylindole
CID 102421670
3-cyclohexa-1,2,5-trien-1-yl-1-methyl-4-phenylquinolin-1-ium
CID 3763376
1-methyl-2-(4-nitrophenyl)-3-phenylindole
CID 160683376

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline?
The IUPAC name of 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline (CID 177396157) is 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline.
What is the SMILES notation for 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline?
The canonical SMILES for 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline is Cn1c2c(/C=C/C=C/C=C3\c4ccccc4-c4c(-c5ccccc5)c5ccccc5[n+](C)c43)c3ccccc3c-2c(-c2ccccc2)c2ccccc21.
What is the InChIKey of 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline?
The InChIKey is CCGFSANDHJPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N2/c1-52-44-32-18-16-30-42(44)46(34-20-6-3-7-21-34)48-38-26-14-12-24-36(38)40(50(48)52)28-10-5-11-29-41-37-25-13-15-27-39(37)49-47(35-22-8-4-9-23-35)43-31-17-19-33-45(43)53(2)51(41)49/h3-33H,1-2H3/q+1.
What are the key properties of 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline?
5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline has a molecular weight of 677.87 g/mol, XLogP of 12.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[(1E,3E,5E)-5-(5-methyl-11-phenylindeno[2,3-b]quinolin-5-ium-6-ylidene)penta-1,3-dienyl]-11-phenylindeno[2,1-b]quinoline is sourced from PubChem (CID 177396157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).