N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline

C50H31FN2OS — CID 155135572

IUPACN-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
SMILESFc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc7c(c6)oc6c8ccccc8sc76)cc5)cc4)ccc32)cc1
InChIInChI=1S/C50H31FN2OS/c51-36-20-26-40(27-21-36)53-45-12-6-4-10-41(45)44-30-34(19-29-46(44)53)32-14-22-38(23-15-32)52(37-8-2-1-3-9-37)39-24-16-33(17-25-39)35-18-28-42-47(31-35)54-49-43-11-5-7-13-48(43)55-50(42)49/h1-31H
InChIKeyVILMJMNMOPOWHW-UHFFFAOYSA-N
MW726.88 g/mol
LogP14.84
Rot. Bonds6

About N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline

N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline (PubChem CID 155135572) has the molecular formula C50H31FN2OS and a molecular weight of 726.88 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
PubChem CID155135572
Molecular FormulaC50H31FN2OS
Molecular Weight726.88 g/mol
Exact Mass726.21
IUPAC NameN-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline
SMILESFc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc7c(c6)oc6c8ccccc8sc76)cc5)cc4)ccc32)cc1
InChIInChI=1S/C50H31FN2OS/c51-36-20-26-40(27-21-36)53-45-12-6-4-10-41(45)44-30-34(19-29-46(44)53)32-14-22-38(23-15-32)52(37-8-2-1-3-9-37)39-24-16-33(17-25-39)35-18-28-42-47(31-35)54-49-43-11-5-7-13-48(43)55-50(42)49/h1-31H
InChIKeyVILMJMNMOPOWHW-UHFFFAOYSA-N
XLogP14.84
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline?
The IUPAC name of N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline (CID 155135572) is N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline.
What is the SMILES notation for N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline?
The canonical SMILES for N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline is Fc1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccccc5)c5ccc(-c6ccc7c(c6)oc6c8ccccc8sc76)cc5)cc4)ccc32)cc1.
What is the InChIKey of N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline?
The InChIKey is VILMJMNMOPOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31FN2OS/c51-36-20-26-40(27-21-36)53-45-12-6-4-10-41(45)44-30-34(19-29-46(44)53)32-14-22-38(23-15-32)52(37-8-2-1-3-9-37)39-24-16-33(17-25-39)35-18-28-42-47(31-35)54-49-43-11-5-7-13-48(43)55-50(42)49/h1-31H.
What are the key properties of N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline?
N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline has a molecular weight of 726.88 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)phenyl]-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-phenylaniline is sourced from PubChem (CID 155135572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).