29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene

C50H28N4S — CID 139575136

About 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene

29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene (PubChem CID 139575136) has the molecular formula C50H28N4S and a molecular weight of 716.87 g/mol. Its IUPAC name is 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene.

Molecular Properties

• Compound Name: 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
• PubChem CID: 139575136
• Molecular Formula: C50H28N4S
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.20
• IUPAC Name: 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c34)nc3ccccc23)cc1
• InChI: InChI=1S/C50H28N4S/c1-2-13-29(14-3-1)47-36-18-6-9-21-38(36)51-50(52-47)53-40-23-11-8-19-37(40)44-41(53)27-25-34-35-26-28-43-46-45-33(20-12-24-42(45)55-43)31-16-5-4-15-30(31)32-17-7-10-22-39(32)54(48(34)44)49(35)46/h1-28H
• InChIKey: WTLZAGCHHORDMD-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene?

The IUPAC name of 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene (CID 139575136) is 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene.

What is the SMILES notation for 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene?

The canonical SMILES for 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene is c1ccc(-c2nc(-n3c4ccccc4c4c3ccc3c5ccc6sc7cccc8c9ccccc9c9ccccc9n(c5c6c78)c34)nc3ccccc23)cc1.

What is the InChIKey of 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene?

The InChIKey is WTLZAGCHHORDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S/c1-2-13-29(14-3-1)47-36-18-6-9-21-38(36)51-50(52-47)53-40-23-11-8-19-37(40)44-41(53)27-25-34-35-26-28-43-46-45-33(20-12-24-42(45)55-43)31-16-5-4-15-30(31)32-17-7-10-22-39(32)54(48(34)44)49(35)46/h1-28H.

What are the key properties of 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene?

29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene has a molecular weight of 716.87 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene is sourced from PubChem (CID 139575136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).