8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine

C45H31FN2S — CID 144612755

IUPAC8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N(c2ccc(F)cc2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C45H31FN2S/c1-45(2)36-27-29(28-16-22-38-35(26-28)33-12-6-8-14-37(33)47(38)31-10-4-3-5-11-31)17-23-39(36)48(32-20-18-30(46)19-21-32)40-24-25-42-43(44(40)45)34-13-7-9-15-41(34)49-42/h3-27H,1-2H3
InChIKeyCKPCRBJFUFRNDS-UHFFFAOYSA-N
MW650.82 g/mol
LogP13.07
Rot. Bonds3

About 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine

8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine (PubChem CID 144612755) has the molecular formula C45H31FN2S and a molecular weight of 650.82 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine.

Molecular Properties

Compound Name8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
PubChem CID144612755
Molecular FormulaC45H31FN2S
Molecular Weight650.82 g/mol
Exact Mass650.22
IUPAC Name8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N(c2ccc(F)cc2)c2ccc3sc4ccccc4c3c21
InChIInChI=1S/C45H31FN2S/c1-45(2)36-27-29(28-16-22-38-35(26-28)33-12-6-8-14-37(33)47(38)31-10-4-3-5-11-31)17-23-39(36)48(32-20-18-30(46)19-21-32)40-24-25-42-43(44(40)45)34-13-7-9-15-41(34)49-42/h3-27H,1-2H3
InChIKeyCKPCRBJFUFRNDS-UHFFFAOYSA-N
XLogP13.07
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The IUPAC name of 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine (CID 144612755) is 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine.
What is the SMILES notation for 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The canonical SMILES for 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2N(c2ccc(F)cc2)c2ccc3sc4ccccc4c3c21.
What is the InChIKey of 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
The InChIKey is CKPCRBJFUFRNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31FN2S/c1-45(2)36-27-29(28-16-22-38-35(26-28)33-12-6-8-14-37(33)47(38)31-10-4-3-5-11-31)17-23-39(36)48(32-20-18-30(46)19-21-32)40-24-25-42-43(44(40)45)34-13-7-9-15-41(34)49-42/h3-27H,1-2H3.
What are the key properties of 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine?
8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine has a molecular weight of 650.82 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-13,13-dimethyl-11-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]acridine is sourced from PubChem (CID 144612755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).