4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C35H24N4S — CID 134389144

About 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389144) has the molecular formula C35H24N4S and a molecular weight of 532.67 g/mol. Its IUPAC name is 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

• Compound Name: 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• PubChem CID: 134389144
• Molecular Formula: C35H24N4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.17
• IUPAC Name: 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• SMILES: C1=CCCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)n2)=C1
• InChI: InChI=1S/C35H24N4S/c1-3-9-24(10-4-1)29-21-30(25-11-5-2-6-12-25)37-34(36-29)26-17-15-23(16-18-26)27-19-20-32-38-33-28-13-7-8-14-31(28)40-35(33)39(32)22-27/h1-5,7-11,13-22H,6,12H2
• InChIKey: CSWYIZAAMXZCBQ-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The IUPAC name of 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389144) is 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

What is the SMILES notation for 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The canonical SMILES for 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is C1=CCCC(c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc5nc6c7ccccc7sc6n5c4)cc3)n2)=C1.

What is the InChIKey of 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The InChIKey is CSWYIZAAMXZCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N4S/c1-3-9-24(10-4-1)29-21-30(25-11-5-2-6-12-25)37-34(36-29)26-17-15-23(16-18-26)27-19-20-32-38-33-28-13-7-8-14-31(28)40-35(33)39(32)22-27/h1-5,7-11,13-22H,6,12H2.

What are the key properties of 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 532.67 g/mol, XLogP of 9.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyclohexa-1,3-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).