10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine

C44H28N2OS — CID 123686351

IUPAC10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)c43)c2)cc1
InChIInChI=1S/C44H28N2OS/c1-2-10-29(11-3-1)31-12-8-13-32(28-31)35-14-9-15-36-37-25-20-30-26-27-45(42(30)44(37)48-43(35)36)33-21-23-34(24-22-33)46-38-16-4-6-18-40(38)47-41-19-7-5-17-39(41)46/h1-28H
InChIKeyOXZCKDFSZGWQOI-UHFFFAOYSA-N
MW632.79 g/mol
LogP12.91
Rot. Bonds4

About 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine

10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine (PubChem CID 123686351) has the molecular formula C44H28N2OS and a molecular weight of 632.79 g/mol. Its IUPAC name is 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine
PubChem CID123686351
Molecular FormulaC44H28N2OS
Molecular Weight632.79 g/mol
Exact Mass632.19
IUPAC Name10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine
SMILESc1ccc(-c2cccc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)c43)c2)cc1
InChIInChI=1S/C44H28N2OS/c1-2-10-29(11-3-1)31-12-8-13-32(28-31)35-14-9-15-36-37-25-20-30-26-27-45(42(30)44(37)48-43(35)36)33-21-23-34(24-22-33)46-38-16-4-6-18-40(38)47-41-19-7-5-17-39(41)46/h1-28H
InChIKeyOXZCKDFSZGWQOI-UHFFFAOYSA-N
XLogP12.91
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine?
The IUPAC name of 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine (CID 123686351) is 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine.
What is the SMILES notation for 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine?
The canonical SMILES for 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine is c1ccc(-c2cccc(-c3cccc4c3sc3c4ccc4ccn(-c5ccc(N6c7ccccc7Oc7ccccc76)cc5)c43)c2)cc1.
What is the InChIKey of 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine?
The InChIKey is OXZCKDFSZGWQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2OS/c1-2-10-29(11-3-1)31-12-8-13-32(28-31)35-14-9-15-36-37-25-20-30-26-27-45(42(30)44(37)48-43(35)36)33-21-23-34(24-22-33)46-38-16-4-6-18-40(38)47-41-19-7-5-17-39(41)46/h1-28H.
What are the key properties of 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine?
10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine has a molecular weight of 632.79 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[9-(3-phenylphenyl)-[1]benzothiolo[3,2-g]indol-1-yl]phenyl]phenoxazine is sourced from PubChem (CID 123686351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).