11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole

C52H35N3S — CID 165098851

About 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole

11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 165098851) has the molecular formula C52H35N3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 165098851
• Molecular Formula: C52H35N3S
• Molecular Weight: 733.94 g/mol
• Exact Mass: 733.26
• IUPAC Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21
• InChI: InChI=1S/C52H35N3S/c1-3-18-34(4-2)41-29-38(52-53-45(36-21-10-6-11-22-36)33-46(54-52)37-23-12-7-13-24-37)30-42(35-19-8-5-9-20-35)51(41)55-47-27-16-14-25-39(47)43-32-50-44(31-48(43)55)40-26-15-17-28-49(40)56-50/h3-33H,1-2H2/b34-18+
• InChIKey: ADTQVBVWPWCCSF-FABQOPTDSA-N
• XLogP: 14.36
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.94
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole (CID 165098851) is 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole is C=C/C=C(\C=C)c1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2cc3sc4ccccc4c3cc21.

What is the InChIKey of 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is ADTQVBVWPWCCSF-FABQOPTDSA-N. The full InChI is InChI=1S/C52H35N3S/c1-3-18-34(4-2)41-29-38(52-53-45(36-21-10-6-11-22-36)33-46(54-52)37-23-12-7-13-24-37)30-42(35-19-8-5-9-20-35)51(41)55-47-27-16-14-25-39(47)43-32-50-44(31-48(43)55)40-26-15-17-28-49(40)56-50/h3-33H,1-2H2/b34-18+.

What are the key properties of 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole?

11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 733.94 g/mol, XLogP of 14.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 165098851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).