4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C55H35N3O — CID 134404116

About 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134404116) has the molecular formula C55H35N3O and a molecular weight of 753.91 g/mol. Its IUPAC name is 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 134404116
• Molecular Formula: C55H35N3O
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.28
• IUPAC Name: 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7c(cc54)-c4ccccc4C7CCc4ccccc4-6)c4oc5ccccc5c4n3)cc2)cc1
• InChI: InChI=1S/C55H35N3O/c1-3-13-33(14-4-1)35-23-25-37(26-24-35)54-56-52-43-21-11-12-22-48(43)59-53(52)55(57-54)58-46-30-28-38(34-15-5-2-6-16-34)31-45(46)50-47(58)32-44-41-20-10-9-19-40(41)42-29-27-36-17-7-8-18-39(36)51(50)49(42)44/h1-26,28,30-32,42H,27,29H2
• InChIKey: DAGRWDOAPYLHPA-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 134404116) is 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-n4c5ccc(-c6ccccc6)cc5c5c6c7c(cc54)-c4ccccc4C7CCc4ccccc4-6)c4oc5ccccc5c4n3)cc2)cc1.

What is the InChIKey of 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is DAGRWDOAPYLHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3O/c1-3-13-33(14-4-1)35-23-25-37(26-24-35)54-56-52-43-21-11-12-22-48(43)59-53(52)55(57-54)58-46-30-28-38(34-15-5-2-6-16-34)31-45(46)50-47(58)32-44-41-20-10-9-19-40(41)42-29-27-36-17-7-8-18-39(36)51(50)49(42)44/h1-26,28,30-32,42H,27,29H2.

What are the key properties of 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 753.91 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(21-phenyl-25-azaheptacyclo[15.10.1.02,7.08,28.011,16.018,26.019,24]octacosa-1(27),2,4,6,11,13,15,17(28),18(26),19(24),20,22-dodecaen-25-yl)-2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134404116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).