3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine

C48H43N2O+ — CID 123498858

IUPAC3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine
SMILESCCC1(C)c2ccc(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)cc2-c2c3ccccc3cc[n+]2C1(CC)CC
InChIInChI=1S/C48H43N2O/c1-5-47(4)41-25-24-38(32-40(41)46-39-21-15-14-20-35(39)28-29-49(46)48(47,6-2)7-3)50-42-26-22-36(33-16-10-8-11-17-33)30-44(42)51-45-31-37(23-27-43(45)50)34-18-12-9-13-19-34/h8-32H,5-7H2,1-4H3/q+1
InChIKeyGEXQIBFVAFJHLY-UHFFFAOYSA-N
MW663.89 g/mol
LogP12.90
Rot. Bonds6

About 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine

3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine (PubChem CID 123498858) has the molecular formula C48H43N2O+ and a molecular weight of 663.89 g/mol. Its IUPAC name is 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine.

Molecular Properties

Compound Name3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine
PubChem CID123498858
Molecular FormulaC48H43N2O+
Molecular Weight663.89 g/mol
Exact Mass663.34
IUPAC Name3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine
SMILESCCC1(C)c2ccc(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)cc2-c2c3ccccc3cc[n+]2C1(CC)CC
InChIInChI=1S/C48H43N2O/c1-5-47(4)41-25-24-38(32-40(41)46-39-21-15-14-20-35(39)28-29-49(46)48(47,6-2)7-3)50-42-26-22-36(33-16-10-8-11-17-33)30-44(42)51-45-31-37(23-27-43(45)50)34-18-12-9-13-19-34/h8-32H,5-7H2,1-4H3/q+1
InChIKeyGEXQIBFVAFJHLY-UHFFFAOYSA-N
XLogP12.90
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine with MolForge

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Related Compounds

2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
10-(4-methylphenyl)-3,7-diphenylphenoxazine
CID 58556205
5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 123293718
3,7-bis(7,7-dimethylbenzo[g]fluoren-9-yl)-10-(2,4,6-triphenylphenyl)phenoxazine
CID 126614437
7-(9,9-dimethylfluoren-3-yl)-10-(9,9-diphenylfluoren-3-yl)benzo[c]phenoxazine
CID 155791237
3,7-bis(7,7-dimethyl-5-phenylbenzo[g]fluoren-9-yl)-10-phenylphenoxazine
CID 126614259
10-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)phenoxazine
CID 118698598
2-(12,12-dimethyl-5-phenylbenzo[b]acridin-2-yl)-12-phenanthren-2-ylbenzo[b]phenoxazine
CID 155791112
10-(4-methoxyphenyl)-3,7-bis(10-phenylanthracen-9-yl)phenoxazine
CID 59302133
10-phenyl-3-[4-(3-phenylphenyl)phenyl]phenoxazine
CID 155186108
3-(9-phenylcarbazol-3-yl)-10-(3-phenylphenyl)phenoxazine
CID 134475961
N-dibenzothiophen-2-yl-10-dibenzothiophen-3-yl-N-naphthalen-1-ylphenoxazin-3-amine;10-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-ylphenoxazin-3-amine;10-dibenzothiophen-3-yl-N-naphthalen-1-yl-N-(3-phenylphenyl)phenoxazin-3-amine
CID 165105763

Frequently Asked Questions

What is the IUPAC name of 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine?
The IUPAC name of 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine (CID 123498858) is 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine.
What is the SMILES notation for 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine?
The canonical SMILES for 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine is CCC1(C)c2ccc(N3c4ccc(-c5ccccc5)cc4Oc4cc(-c5ccccc5)ccc43)cc2-c2c3ccccc3cc[n+]2C1(CC)CC.
What is the InChIKey of 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine?
The InChIKey is GEXQIBFVAFJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N2O/c1-5-47(4)41-25-24-38(32-40(41)46-39-21-15-14-20-35(39)28-29-49(46)48(47,6-2)7-3)50-42-26-22-36(33-16-10-8-11-17-33)30-44(42)51-45-31-37(23-27-43(45)50)34-18-12-9-13-19-34/h8-32H,5-7H2,1-4H3/q+1.
What are the key properties of 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine?
3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine has a molecular weight of 663.89 g/mol, XLogP of 12.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diphenyl-10-(5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenoxazine is sourced from PubChem (CID 123498858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).