3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine

C50H54N4O — CID 144627962

IUPAC3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine
SMILESCc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C(C)(C)c4ccc5c(c4)Oc4cc(C(C)(C)C)ccc4N5c4ccnc(C)c4)ccc32)cn1
InChIInChI=1S/C50H54N4O/c1-31-13-18-38(30-52-31)54-41-19-14-33(47(3,4)5)26-39(41)40-27-35(16-20-42(40)54)49(9,10)50(11,12)36-17-22-44-46(29-36)55-45-28-34(48(6,7)8)15-21-43(45)53(44)37-23-24-51-32(2)25-37/h13-30H,1-12H3
InChIKeyKUFGQRWDWXLZLS-UHFFFAOYSA-N
MW727.01 g/mol
LogP13.62
Rot. Bonds5

About 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine

3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine (PubChem CID 144627962) has the molecular formula C50H54N4O and a molecular weight of 727.01 g/mol. Its IUPAC name is 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine.

Molecular Properties

Compound Name3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine
PubChem CID144627962
Molecular FormulaC50H54N4O
Molecular Weight727.01 g/mol
Exact Mass726.43
IUPAC Name3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine
SMILESCc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C(C)(C)c4ccc5c(c4)Oc4cc(C(C)(C)C)ccc4N5c4ccnc(C)c4)ccc32)cn1
InChIInChI=1S/C50H54N4O/c1-31-13-18-38(30-52-31)54-41-19-14-33(47(3,4)5)26-39(41)40-27-35(16-20-42(40)54)49(9,10)50(11,12)36-17-22-44-46(29-36)55-45-28-34(48(6,7)8)15-21-43(45)53(44)37-23-24-51-32(2)25-37/h13-30H,1-12H3
InChIKeyKUFGQRWDWXLZLS-UHFFFAOYSA-N
XLogP13.62
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.01
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine?
The IUPAC name of 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine (CID 144627962) is 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine.
What is the SMILES notation for 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine?
The canonical SMILES for 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine is Cc1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C(C)(C)c4ccc5c(c4)Oc4cc(C(C)(C)C)ccc4N5c4ccnc(C)c4)ccc32)cn1.
What is the InChIKey of 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine?
The InChIKey is KUFGQRWDWXLZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N4O/c1-31-13-18-38(30-52-31)54-41-19-14-33(47(3,4)5)26-39(41)40-27-35(16-20-42(40)54)49(9,10)50(11,12)36-17-22-44-46(29-36)55-45-28-34(48(6,7)8)15-21-43(45)53(44)37-23-24-51-32(2)25-37/h13-30H,1-12H3.
What are the key properties of 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine?
3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine has a molecular weight of 727.01 g/mol, XLogP of 13.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-[3-[6-tert-butyl-9-(6-methyl-3-pyridinyl)carbazol-3-yl]-2,3-dimethylbutan-2-yl]-10-(2-methyl-4-pyridinyl)phenoxazine is sourced from PubChem (CID 144627962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).