2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline

C48H27N3S — CID 129298942

About 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline

2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline (PubChem CID 129298942) has the molecular formula C48H27N3S and a molecular weight of 677.83 g/mol. Its IUPAC name is 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline.

Molecular Properties

• Compound Name: 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
• PubChem CID: 129298942
• Molecular Formula: C48H27N3S
• Molecular Weight: 677.83 g/mol
• Exact Mass: 677.19
• IUPAC Name: 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccccc5c43)nc3c2ccc2c4ccccc4sc23)cc1
• InChI: InChI=1S/C48H27N3S/c1-2-14-28(15-3-1)44-38-27-26-36-31-18-11-13-25-40(31)52-47(36)45(38)50-48(49-44)51-39-24-12-10-23-37(39)43-42-33-20-7-5-17-30(33)29-16-4-6-19-32(29)41(42)34-21-8-9-22-35(34)46(43)51/h1-27H
• InChIKey: GEXWBAIXVZHZBM-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.83
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline?

The IUPAC name of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline (CID 129298942) is 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline.

What is the SMILES notation for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline?

The canonical SMILES for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6ccccc6c5c5ccccc5c43)nc3c2ccc2c4ccccc4sc23)cc1.

What is the InChIKey of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline?

The InChIKey is GEXWBAIXVZHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S/c1-2-14-28(15-3-1)44-38-27-26-36-31-18-11-13-25-40(31)52-47(36)45(38)50-48(49-44)51-39-24-12-10-23-37(39)43-42-33-20-7-5-17-30(33)29-16-4-6-19-32(29)41(42)34-21-8-9-22-35(34)46(43)51/h1-27H.

What are the key properties of 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline?

2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline has a molecular weight of 677.83 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline is sourced from PubChem (CID 129298942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).