5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

C62H34N4S — CID 118603596

About 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (PubChem CID 118603596) has the molecular formula C62H34N4S and a molecular weight of 867.05 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.

Molecular Properties

• Compound Name: 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
• PubChem CID: 118603596
• Molecular Formula: C62H34N4S
• Molecular Weight: 867.05 g/mol
• Exact Mass: 866.25
• IUPAC Name: 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
• SMILES: c1ccc2cc(-n3c4ccccc4c4c5cccc6c7cccc8c7c(cc7c8c8ccccc8n7-c7nc(-c8cccc9c8sc8ccccc89)c8ccccc8n7)c(cc43)c65)ccc2c1
• InChI: InChI=1S/C62H34N4S/c1-2-15-36-32-37(31-30-35(36)14-1)65-51-27-8-4-18-43(51)58-45-23-11-20-39-40-21-12-24-46-57(40)49(48(56(39)45)33-53(58)65)34-54-59(46)44-19-5-9-28-52(44)66(54)62-63-50-26-7-3-17-42(50)60(64-62)47-25-13-22-41-38-16-6-10-29-55(38)67-61(41)47/h1-34H
• InChIKey: CDEOCAFRXSNBDB-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.05
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?

The IUPAC name of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (CID 118603596) is 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.

What is the SMILES notation for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?

The canonical SMILES for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is c1ccc2cc(-n3c4ccccc4c4c5cccc6c7cccc8c7c(cc7c8c8ccccc8n7-c7nc(-c8cccc9c8sc8ccccc89)c8ccccc8n7)c(cc43)c65)ccc2c1.

What is the InChIKey of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?

The InChIKey is CDEOCAFRXSNBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4S/c1-2-15-36-32-37(31-30-35(36)14-1)65-51-27-8-4-18-43(51)58-45-23-11-20-39-40-21-12-24-46-57(40)49(48(56(39)45)33-53(58)65)34-54-59(46)44-19-5-9-28-52(44)66(54)62-63-50-26-7-3-17-42(50)60(64-62)47-25-13-22-41-38-16-6-10-29-55(38)67-61(41)47/h1-34H.

What are the key properties of 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?

5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene has a molecular weight of 867.05 g/mol, XLogP of 17.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzothiophen-4-ylquinazolin-2-yl)-30-naphthalen-2-yl-5,30-diazanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is sourced from PubChem (CID 118603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).