2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole

C42H24N2OS2 — CID 164716297

IUPAC2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5nc6ccccc6o5)cc4)c(-c4cccc5c4sc4ccccc45)sc23)cc1
InChIInChI=1S/C42H24N2OS2/c1-2-11-26(12-3-1)38-41-37(30-14-4-6-17-32(30)43-38)36(25-21-23-27(24-22-25)42-44-33-18-7-8-19-34(33)45-42)40(47-41)31-16-10-15-29-28-13-5-9-20-35(28)46-39(29)31/h1-24H
InChIKeyVKNHVFWDRIKSNU-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.63
Rot. Bonds4

About 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole

2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole (PubChem CID 164716297) has the molecular formula C42H24N2OS2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole
PubChem CID164716297
Molecular FormulaC42H24N2OS2
Molecular Weight636.80 g/mol
Exact Mass636.13
IUPAC Name2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5nc6ccccc6o5)cc4)c(-c4cccc5c4sc4ccccc45)sc23)cc1
InChIInChI=1S/C42H24N2OS2/c1-2-11-26(12-3-1)38-41-37(30-14-4-6-17-32(30)43-38)36(25-21-23-27(24-22-25)42-44-33-18-7-8-19-34(33)45-42)40(47-41)31-16-10-15-29-28-13-5-9-20-35(28)46-39(29)31/h1-24H
InChIKeyVKNHVFWDRIKSNU-UHFFFAOYSA-N
XLogP12.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-dibenzothiophen-4-yl-1-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716901
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716471
2-(7-dibenzothiophen-4-ylnaphthalen-2-yl)-1,3-benzoxazole
CID 67888376
2-dibenzothiophen-4-yl-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-phenylthieno[2,3-c]quinoline;2-dibenzothiophen-4-yl-4-phenyl-1-[4-(1-phenylbenzimidazol-2-yl)phenyl]thieno[2,3-c]quinoline;2-dibenzothiophen-4-yl-4-phenyl-1-[4-(2-phenylquinazolin-4-yl)phenyl]thieno[2,3-c]quinoline;2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole;[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-diphenylphosphane;hydrate
CID 165058861
2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
2-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzoxazole
CID 67888381
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
6-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163602817
6-[4-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-c]quinoline
CID 155018983
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 147763486
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 155246281
14-(4-dibenzothiophen-3-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 158536361

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole (CID 164716297) is 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5nc6ccccc6o5)cc4)c(-c4cccc5c4sc4ccccc45)sc23)cc1.
What is the InChIKey of 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole?
The InChIKey is VKNHVFWDRIKSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS2/c1-2-11-26(12-3-1)38-41-37(30-14-4-6-17-32(30)43-38)36(25-21-23-27(24-22-25)42-44-33-18-7-8-19-34(33)45-42)40(47-41)31-16-10-15-29-28-13-5-9-20-35(28)46-39(29)31/h1-24H.
What are the key properties of 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole?
2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole has a molecular weight of 636.80 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-dibenzothiophen-4-yl-4-phenylthieno[2,3-c]quinolin-1-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).