7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

C41H29N3S — CID 177045419

IUPAC7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccccc3-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)ccc1-2
InChIInChI=1S/C41H29N3S/c42-25-26-17-19-30-31-20-18-28(24-35(31)41(34(30)23-26)21-9-2-10-22-41)29-13-5-6-14-32(29)40-43-37(27-11-3-1-4-12-27)39-38(44-40)33-15-7-8-16-36(33)45-39/h1,3-8,11-20,23-24H,2,9-10,21-22H2
InChIKeyLJODZUSWKIIUPT-UHFFFAOYSA-N
MW595.77 g/mol
LogP10.95
Rot. Bonds3

About 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile

7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (PubChem CID 177045419) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
PubChem CID177045419
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC Name7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccccc3-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)ccc1-2
InChIInChI=1S/C41H29N3S/c42-25-26-17-19-30-31-20-18-28(24-35(31)41(34(30)23-26)21-9-2-10-22-41)29-13-5-6-14-32(29)40-43-37(27-11-3-1-4-12-27)39-38(44-40)33-15-7-8-16-36(33)45-39/h1,3-8,11-20,23-24H,2,9-10,21-22H2
InChIKeyLJODZUSWKIIUPT-UHFFFAOYSA-N
XLogP10.95
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7'-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440637
CID 166901879
CID 166901879
7'-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440631
7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440822
CID 166901896
CID 166901896
7'-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440663
5'-[2-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 177045416
7'-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440658
7'-[3-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440614
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 149289560
7'-[4-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440509
7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171441017

Frequently Asked Questions

What is the IUPAC name of 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The IUPAC name of 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile (CID 177045419) is 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(CCCCC1)c1cc(-c3ccccc3-c3nc(-c4ccccc4)c4sc5ccccc5c4n3)ccc1-2.
What is the InChIKey of 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
The InChIKey is LJODZUSWKIIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3S/c42-25-26-17-19-30-31-20-18-28(24-35(31)41(34(30)23-26)21-9-2-10-22-41)29-13-5-6-14-32(29)40-43-37(27-11-3-1-4-12-27)39-38(44-40)33-15-7-8-16-36(33)45-39/h1,3-8,11-20,23-24H,2,9-10,21-22H2.
What are the key properties of 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile?
7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile has a molecular weight of 595.77 g/mol, XLogP of 10.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 177045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).