2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C38H22N4O2S2 — CID 118445141

IUPAC2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(-c8ccccc8)cc7)o6)c6nsnc46)N=S=N5)o3)cc2)cc1
InChIInChI=1S/C38H22N4O2S2/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)29-19-21-31(43-29)33-35-37(41-45-39-35)34(38-36(33)40-46-42-38)32-22-20-30(44-32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H
InChIKeyOFVRELIJGRNKIM-UHFFFAOYSA-N
MW630.75 g/mol
LogP11.61
Rot. Bonds6

About 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 118445141) has the molecular formula C38H22N4O2S2 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID118445141
Molecular FormulaC38H22N4O2S2
Molecular Weight630.75 g/mol
Exact Mass630.12
IUPAC Name2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(-c8ccccc8)cc7)o6)c6nsnc46)N=S=N5)o3)cc2)cc1
InChIInChI=1S/C38H22N4O2S2/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)29-19-21-31(43-29)33-35-37(41-45-39-35)34(38-36(33)40-46-42-38)32-22-20-30(44-32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H
InChIKeyOFVRELIJGRNKIM-UHFFFAOYSA-N
XLogP11.61
TPSA76.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 118445141) is 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is c1ccc(-c2ccc(-c3ccc(-c4c5c(c(-c6ccc(-c7ccc(-c8ccccc8)cc7)o6)c6nsnc46)N=S=N5)o3)cc2)cc1.
What is the InChIKey of 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is OFVRELIJGRNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2S2/c1-3-7-23(8-4-1)25-11-15-27(16-12-25)29-19-21-31(43-29)33-35-37(41-45-39-35)34(38-36(33)40-46-42-38)32-22-20-30(44-32)28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H.
What are the key properties of 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 630.75 g/mol, XLogP of 11.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[5-(4-phenylphenyl)furan-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 118445141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).