2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine

C56H32N4S — CID 162473135

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 162473135) has the molecular formula C56H32N4S and a molecular weight of 792.97 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 162473135
• Molecular Formula: C56H32N4S
• Molecular Weight: 792.97 g/mol
• Exact Mass: 792.23
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5sc6ccccc6c45)ccc32)cc1
• InChI: InChI=1S/C56H32N4S/c1-2-16-36(17-3-1)59-46-24-12-10-21-40(46)44-31-35(26-28-47(44)59)54-53-43-23-11-13-25-50(43)61-55(53)58-56(57-54)60-48-29-27-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)51(42)52(48)45-30-33-14-4-5-15-34(33)32-49(45)60/h1-32H
• InChIKey: BHBDHBXWYHJRBD-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.97
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 162473135) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(-c4nc(-n5c6cc7ccccc7cc6c6c7c8ccccc8c8ccccc8c7ccc65)nc5sc6ccccc6c45)ccc32)cc1.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is BHBDHBXWYHJRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N4S/c1-2-16-36(17-3-1)59-46-24-12-10-21-40(46)44-31-35(26-28-47(44)59)54-53-43-23-11-13-25-50(43)61-55(53)58-56(57-54)60-48-29-27-42-39-20-7-6-18-37(39)38-19-8-9-22-41(38)51(42)52(48)45-30-33-14-4-5-15-34(33)32-49(45)60/h1-32H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 792.97 g/mol, XLogP of 15.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 162473135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).