12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene

C38H21N5S — CID 134361467

About 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene

12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene (PubChem CID 134361467) has the molecular formula C38H21N5S and a molecular weight of 579.69 g/mol. Its IUPAC name is 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene
• PubChem CID: 134361467
• Molecular Formula: C38H21N5S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.15
• IUPAC Name: 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6cccnc6cnc5c5c6ccccc6sc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C38H21N5S/c1-2-11-22(12-3-1)34-24-13-4-7-17-27(24)41-38(42-34)43-29-18-8-5-14-25(29)32-31-23-16-10-20-39-28(23)21-40-35(31)33-26-15-6-9-19-30(26)44-37(33)36(32)43/h1-21H
• InChIKey: QFXWYBUFBCHNMW-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene?

The IUPAC name of 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene (CID 134361467) is 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene.

What is the SMILES notation for 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene?

The canonical SMILES for 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6cccnc6cnc5c5c6ccccc6sc5c43)nc3ccccc23)cc1.

What is the InChIKey of 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene?

The InChIKey is QFXWYBUFBCHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N5S/c1-2-11-22(12-3-1)34-24-13-4-7-17-27(24)41-38(42-34)43-29-18-8-5-14-25(29)32-31-23-16-10-20-39-28(23)21-40-35(31)33-26-15-6-9-19-30(26)44-37(33)36(32)43/h1-21H.

What are the key properties of 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene?

12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene has a molecular weight of 579.69 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenylquinazolin-2-yl)-9-thia-12,25,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(28),2(10),3,5,7,11(19),13,15,17,20,22,24,26-tridecaene is sourced from PubChem (CID 134361467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).