12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

C45H26N4S — CID 171731103

About 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 171731103) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 171731103
• Molecular Formula: C45H26N4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.19
• IUPAC Name: 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C45H26N4S/c1-46-32-22-18-29(19-23-32)28-14-16-30(17-15-28)42-38-10-2-5-11-39(38)47-45(48-42)31-20-24-33(25-21-31)49-40-12-6-3-8-34(40)36-26-27-37-35-9-4-7-13-41(35)50-44(37)43(36)49/h2-27H
• InChIKey: RLUOFVKOLDDRQX-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 35.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 171731103) is 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7c8ccccc8sc7c65)cc4)nc4ccccc34)cc2)cc1.

What is the InChIKey of 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is RLUOFVKOLDDRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-46-32-22-18-29(19-23-32)28-14-16-30(17-15-28)42-38-10-2-5-11-39(38)47-45(48-42)31-20-24-33(25-21-31)49-40-12-6-3-8-34(40)36-26-27-37-35-9-4-7-13-41(35)50-44(37)43(36)49/h2-27H.

What are the key properties of 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole?

12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 654.80 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-[4-(4-isocyanophenyl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 171731103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).