3,3-diphenyl-[1]benzothiolo[2,3-f]chromene

C27H18OS — CID 101162199

IUPAC3,3-diphenyl-[1]benzothiolo[2,3-f]chromene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C27H18OS/c1-3-9-19(10-4-1)27(20-11-5-2-6-12-20)18-17-23-24(28-27)16-15-22-21-13-7-8-14-25(21)29-26(22)23/h1-18H
InChIKeyCOKVDZLZSAZJLL-UHFFFAOYSA-N
MW390.51 g/mol
LogP7.40
Rot. Bonds2

About 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene

3,3-diphenyl-[1]benzothiolo[2,3-f]chromene (PubChem CID 101162199) has the molecular formula C27H18OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene.

Molecular Properties

Compound Name3,3-diphenyl-[1]benzothiolo[2,3-f]chromene
PubChem CID101162199
Molecular FormulaC27H18OS
Molecular Weight390.51 g/mol
Exact Mass390.11
IUPAC Name3,3-diphenyl-[1]benzothiolo[2,3-f]chromene
SMILESC1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3c(sc4ccccc43)c21
InChIInChI=1S/C27H18OS/c1-3-9-19(10-4-1)27(20-11-5-2-6-12-20)18-17-23-24(28-27)16-15-22-21-13-7-8-14-25(21)29-26(22)23/h1-18H
InChIKeyCOKVDZLZSAZJLL-UHFFFAOYSA-N
XLogP7.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-methoxy-3,3-diphenylbenzo[f]chromene
CID 18954870
1,2-dimethyl-7,7-diphenylthieno[3,2-f]chromene
CID 101081527
13,13-diphenyl-12-oxa-3-thiahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1,4,6,8,10,14,16,20,22,24-decaene
CID 22955594
CID 10527161
CID 10527161
2,2,5-triphenylbenzo[h]chromene
CID 13007765
1-dibenzothiophen-4-yl-4-(1-dibenzothiophen-4-yl-4-pyridinylidene)pyridine
CID 118952300
3,4-dihydronaphtho[1,2-b][1]benzothiole-3,4-diol
CID 14709452
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
1-phenyl-1-[4-(3-phenylbenzo[f]chromen-3-yl)phenyl]prop-2-yn-1-ol
CID 101377668
4-[3-[4-(dimethylamino)phenyl]-[1]benzofuro[3,2-f]chromen-3-yl]-N,N-dimethylaniline
CID 54105324
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
CID 70969362
CID 70969362

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene?
The IUPAC name of 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene (CID 101162199) is 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene.
What is the SMILES notation for 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene?
The canonical SMILES for 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene is C1=CC(c2ccccc2)(c2ccccc2)Oc2ccc3c(sc4ccccc43)c21.
What is the InChIKey of 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene?
The InChIKey is COKVDZLZSAZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18OS/c1-3-9-19(10-4-1)27(20-11-5-2-6-12-20)18-17-23-24(28-27)16-15-22-21-13-7-8-14-25(21)29-26(22)23/h1-18H.
What are the key properties of 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene?
3,3-diphenyl-[1]benzothiolo[2,3-f]chromene has a molecular weight of 390.51 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-[1]benzothiolo[2,3-f]chromene is sourced from PubChem (CID 101162199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).