1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]

C27H23N3S — CID 171714372

IUPAC1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]
SMILESc1ccc(-c2nnc(-c3ccccc3)c3c2C(c2ccsc2)=NC32CCCCC2)cc1
InChIInChI=1S/C27H23N3S/c1-4-10-19(11-5-1)25-22-23(26(30-29-25)20-12-6-2-7-13-20)27(15-8-3-9-16-27)28-24(22)21-14-17-31-18-21/h1-2,4-7,10-14,17-18H,3,8-9,15-16H2
InChIKeyBRLRIGFPXOEBQR-UHFFFAOYSA-N
MW421.57 g/mol
LogP6.88
Rot. Bonds3

About 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]

1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine] (PubChem CID 171714372) has the molecular formula C27H23N3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine].

Molecular Properties

Compound Name1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]
PubChem CID171714372
Molecular FormulaC27H23N3S
Molecular Weight421.57 g/mol
Exact Mass421.16
IUPAC Name1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]
SMILESc1ccc(-c2nnc(-c3ccccc3)c3c2C(c2ccsc2)=NC32CCCCC2)cc1
InChIInChI=1S/C27H23N3S/c1-4-10-19(11-5-1)25-22-23(26(30-29-25)20-12-6-2-7-13-20)27(15-8-3-9-16-27)28-24(22)21-14-17-31-18-21/h1-2,4-7,10-14,17-18H,3,8-9,15-16H2
InChIKeyBRLRIGFPXOEBQR-UHFFFAOYSA-N
XLogP6.88
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]?
The IUPAC name of 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine] (CID 171714372) is 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine].
What is the SMILES notation for 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]?
The canonical SMILES for 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine] is c1ccc(-c2nnc(-c3ccccc3)c3c2C(c2ccsc2)=NC32CCCCC2)cc1.
What is the InChIKey of 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]?
The InChIKey is BRLRIGFPXOEBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3S/c1-4-10-19(11-5-1)25-22-23(26(30-29-25)20-12-6-2-7-13-20)27(15-8-3-9-16-27)28-24(22)21-14-17-31-18-21/h1-2,4-7,10-14,17-18H,3,8-9,15-16H2.
What are the key properties of 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine]?
1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine] has a molecular weight of 421.57 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',4'-diphenyl-7'-thiophen-3-ylspiro[cyclohexane-1,5'-pyrrolo[3,4-d]pyridazine] is sourced from PubChem (CID 171714372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).