10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine

C52H40N2O — CID 118242463

IUPAC10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine
SMILESCc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4ccccc4-6)ccc32)cc1-c1nccc2ccccc12
InChIInChI=1S/C52H40N2O/c1-31-18-21-35(28-39(31)50-36-13-7-6-12-32(36)24-25-53-50)54-46-16-10-11-17-48(46)55-49-27-34(20-23-47(49)54)33-19-22-38-41-30-44-40(29-45(41)52(4,5)43(38)26-33)37-14-8-9-15-42(37)51(44,2)3/h6-30H,1-5H3
InChIKeyBQVWMUVCFZVVDN-UHFFFAOYSA-N
MW708.91 g/mol
LogP14.07
Rot. Bonds3

About 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine

10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine (PubChem CID 118242463) has the molecular formula C52H40N2O and a molecular weight of 708.91 g/mol. Its IUPAC name is 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine.

Molecular Properties

Compound Name10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine
PubChem CID118242463
Molecular FormulaC52H40N2O
Molecular Weight708.91 g/mol
Exact Mass708.31
IUPAC Name10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine
SMILESCc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4ccccc4-6)ccc32)cc1-c1nccc2ccccc12
InChIInChI=1S/C52H40N2O/c1-31-18-21-35(28-39(31)50-36-13-7-6-12-32(36)24-25-53-50)54-46-16-10-11-17-48(46)55-49-27-34(20-23-47(49)54)33-19-22-38-41-30-44-40(29-45(41)52(4,5)43(38)26-33)37-14-8-9-15-42(37)51(44,2)3/h6-30H,1-5H3
InChIKeyBQVWMUVCFZVVDN-UHFFFAOYSA-N
XLogP14.07
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?
The IUPAC name of 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine (CID 118242463) is 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine.
What is the SMILES notation for 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?
The canonical SMILES for 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine is Cc1ccc(N2c3ccccc3Oc3cc(-c4ccc5c(c4)C(C)(C)c4cc6c(cc4-5)C(C)(C)c4ccccc4-6)ccc32)cc1-c1nccc2ccccc12.
What is the InChIKey of 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?
The InChIKey is BQVWMUVCFZVVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O/c1-31-18-21-35(28-39(31)50-36-13-7-6-12-32(36)24-25-53-50)54-46-16-10-11-17-48(46)55-49-27-34(20-23-47(49)54)33-19-22-38-41-30-44-40(29-45(41)52(4,5)43(38)26-33)37-14-8-9-15-42(37)51(44,2)3/h6-30H,1-5H3.
What are the key properties of 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?
10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine has a molecular weight of 708.91 g/mol, XLogP of 14.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-isoquinolin-1-yl-4-methylphenyl)-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine is sourced from PubChem (CID 118242463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).