2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione

C36H22N2O3 — CID 90201703

IUPAC2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(cc5o4)C(=O)c4ccccc4C6=O)c3cc21
InChIInChI=1S/C36H22N2O3/c1-36(2)27-13-7-5-9-19(27)23-15-24-20-10-6-8-14-30(20)38(31(24)18-28(23)36)35-37-29-16-25-26(17-32(29)41-35)34(40)22-12-4-3-11-21(22)33(25)39/h3-18H,1-2H3
InChIKeyZACZNAFSAQXSTO-UHFFFAOYSA-N
MW530.58 g/mol
LogP8.01
Rot. Bonds1

About 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione (PubChem CID 90201703) has the molecular formula C36H22N2O3 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione.

Molecular Properties

Compound Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione
PubChem CID90201703
Molecular FormulaC36H22N2O3
Molecular Weight530.58 g/mol
Exact Mass530.16
IUPAC Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(cc5o4)C(=O)c4ccccc4C6=O)c3cc21
InChIInChI=1S/C36H22N2O3/c1-36(2)27-13-7-5-9-19(27)23-15-24-20-10-6-8-14-30(20)38(31(24)18-28(23)36)35-37-29-16-25-26(17-32(29)41-35)34(40)22-12-4-3-11-21(22)33(25)39/h3-18H,1-2H3
InChIKeyZACZNAFSAQXSTO-UHFFFAOYSA-N
XLogP8.01
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione (CID 90201703) is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione.
What is the SMILES notation for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The canonical SMILES for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(cc5o4)C(=O)c4ccccc4C6=O)c3cc21.
What is the InChIKey of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
The InChIKey is ZACZNAFSAQXSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N2O3/c1-36(2)27-13-7-5-9-19(27)23-15-24-20-10-6-8-14-30(20)38(31(24)18-28(23)36)35-37-29-16-25-26(17-32(29)41-35)34(40)22-12-4-3-11-21(22)33(25)39/h3-18H,1-2H3.
What are the key properties of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione?
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione has a molecular weight of 530.58 g/mol, XLogP of 8.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)naphtho[2,3-f][1,3]benzoxazole-5,10-dione is sourced from PubChem (CID 90201703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).