16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one

C51H31N5O — CID 168933303

About 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one

16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one (PubChem CID 168933303) has the molecular formula C51H31N5O and a molecular weight of 729.84 g/mol. Its IUPAC name is 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one.

Molecular Properties

• Compound Name: 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one
• PubChem CID: 168933303
• Molecular Formula: C51H31N5O
• Molecular Weight: 729.84 g/mol
• Exact Mass: 729.25
• IUPAC Name: 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one
• SMILES: O=c1c2ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)c2c2ccc3c4ccccc4n(-c4ccccc4)c3c2n1-c1ccccc1
• InChI: InChI=1S/C51H31N5O/c57-50-40-30-31-44-46(38-24-12-15-27-43(38)56(44)51-52-41-25-13-10-23-37(41)47(53-51)32-16-4-1-5-17-32)45(40)39-29-28-36-35-22-11-14-26-42(35)54(33-18-6-2-7-19-33)48(36)49(39)55(50)34-20-8-3-9-21-34/h1-31H
• InChIKey: KRHGQSAXZXYFID-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 57.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.84
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one?

The IUPAC name of 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one (CID 168933303) is 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one.

What is the SMILES notation for 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one?

The canonical SMILES for 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one is O=c1c2ccc3c(c4ccccc4n3-c3nc(-c4ccccc4)c4ccccc4n3)c2c2ccc3c4ccccc4n(-c4ccccc4)c3c2n1-c1ccccc1.

What is the InChIKey of 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one?

The InChIKey is KRHGQSAXZXYFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O/c57-50-40-30-31-44-46(38-24-12-15-27-43(38)56(44)51-52-41-25-13-10-23-37(41)47(53-51)32-16-4-1-5-17-32)45(40)39-29-28-36-35-22-11-14-26-42(35)54(33-18-6-2-7-19-33)48(36)49(39)55(50)34-20-8-3-9-21-34/h1-31H.

What are the key properties of 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one?

16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one has a molecular weight of 729.84 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16,19-diphenyl-10-(4-phenylquinazolin-2-yl)-10,16,19-triazaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,18(26),20,22,24,27-dodecaen-15-one is sourced from PubChem (CID 168933303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).