5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline

C48H31N3OS — CID 166988399

About 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline

5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 166988399) has the molecular formula C48H31N3OS and a molecular weight of 697.86 g/mol. Its IUPAC name is 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

• Compound Name: 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline
• PubChem CID: 166988399
• Molecular Formula: C48H31N3OS
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.22
• IUPAC Name: 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline
• SMILES: C=C/C(c1nc2oc3ccccc3c2c2ccccc12)=c1/cccc/c1=C(/C)c1cc(-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1
• InChI: InChI=1S/C48H31N3OS/c1-3-31(45-36-22-10-9-21-35(36)44-38-23-11-13-26-42(38)52-48(44)51-45)33-19-8-7-18-32(33)29(2)40-28-41(30-16-5-4-6-17-30)50-47(49-40)39-25-15-24-37-34-20-12-14-27-43(34)53-46(37)39/h3-28H,1H2,2H3/b32-29+,33-31+
• InChIKey: PAILWWRJEZYCEM-CBVXTMHPSA-N
• XLogP: 11.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline?

The IUPAC name of 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline (CID 166988399) is 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline.

What is the SMILES notation for 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline?

The canonical SMILES for 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline is C=C/C(c1nc2oc3ccccc3c2c2ccccc12)=c1/cccc/c1=C(/C)c1cc(-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.

What is the InChIKey of 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline?

The InChIKey is PAILWWRJEZYCEM-CBVXTMHPSA-N. The full InChI is InChI=1S/C48H31N3OS/c1-3-31(45-36-22-10-9-21-35(36)44-38-23-11-13-26-42(38)52-48(44)51-45)33-19-8-7-18-32(33)29(2)40-28-41(30-16-5-4-6-17-30)50-47(49-40)39-25-15-24-37-34-20-12-14-27-43(34)53-46(37)39/h3-28H,1H2,2H3/b32-29+,33-31+.

What are the key properties of 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline?

5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 697.86 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1E)-1-[(6E)-6-[1-(2-dibenzothiophen-4-yl-6-phenylpyrimidin-4-yl)ethylidene]cyclohexa-2,4-dien-1-ylidene]prop-2-enyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 166988399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).