9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene

C50H30N4 — CID 140913954

About 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene

9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene (PubChem CID 140913954) has the molecular formula C50H30N4 and a molecular weight of 686.82 g/mol. Its IUPAC name is 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
• PubChem CID: 140913954
• Molecular Formula: C50H30N4
• Molecular Weight: 686.82 g/mol
• Exact Mass: 686.25
• IUPAC Name: 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6c(c7ccccc7n6-c6ccccc6)c5c5ccccc5c43)nc3ccccc23)cc1
• InChI: InChI=1S/C50H30N4/c1-3-17-31(18-4-1)47-37-25-11-14-28-40(37)51-50(52-47)54-42-30-16-13-27-39(42)46-44-33-21-7-9-23-35(33)48-45(43(44)34-22-8-10-24-36(34)49(46)54)38-26-12-15-29-41(38)53(48)32-19-5-2-6-20-32/h1-30H
• InChIKey: HTLUHAHPVHKMBR-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.82
LogP ≤ 5	12.95
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 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene?

The IUPAC name of 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene (CID 140913954) is 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene.

What is the SMILES notation for 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene?

The canonical SMILES for 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6ccccc6c6c(c7ccccc7n6-c6ccccc6)c5c5ccccc5c43)nc3ccccc23)cc1.

What is the InChIKey of 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene?

The InChIKey is HTLUHAHPVHKMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4/c1-3-17-31(18-4-1)47-37-25-11-14-28-40(37)51-50(52-47)54-42-30-16-13-27-39(42)46-44-33-21-7-9-23-35(33)48-45(43(44)34-22-8-10-24-36(34)49(46)54)38-26-12-15-29-41(38)53(48)32-19-5-2-6-20-32/h1-30H.

What are the key properties of 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene?

9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene has a molecular weight of 686.82 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-25-(4-phenylquinazolin-2-yl)-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.019,24.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),19,21,23,27,29,31-pentadecaene is sourced from PubChem (CID 140913954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).