9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene

C51H33N3 — CID 126737966

About 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene

9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene (PubChem CID 126737966) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
• PubChem CID: 126737966
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2c2c3ccccc3n(-c3nc(-c4ccccc4)c4c(ccc5ccccc54)n3)c21
• InChI: InChI=1S/C51H33N3/c1-51(2)39-26-14-12-24-37(39)45-44-34-21-9-8-20-33(34)42-38-25-13-15-27-41(38)54(49(42)46(44)35-22-10-11-23-36(35)47(45)51)50-52-40-29-28-30-16-6-7-19-32(30)43(40)48(53-50)31-17-4-3-5-18-31/h3-29H,1-2H3
• InChIKey: WNZZUQOIWGDZFA-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene?

The IUPAC name of 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene (CID 126737966) is 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene.

What is the SMILES notation for 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene?

The canonical SMILES for 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2c2ccccc2c2c3ccccc3n(-c3nc(-c4ccccc4)c4c(ccc5ccccc54)n3)c21.

What is the InChIKey of 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene?

The InChIKey is WNZZUQOIWGDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-51(2)39-26-14-12-24-37(39)45-44-34-21-9-8-20-33(34)42-38-25-13-15-27-41(38)54(49(42)46(44)35-22-10-11-23-36(35)47(45)51)50-52-40-29-28-30-16-6-7-19-32(30)43(40)48(53-50)31-17-4-3-5-18-31/h3-29H,1-2H3.

What are the key properties of 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene?

9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene has a molecular weight of 687.85 g/mol, XLogP of 13.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-19-(1-phenylbenzo[f]quinazolin-3-yl)-19-azaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene is sourced from PubChem (CID 126737966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).