4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine

C62H46N4O — CID 177086553

About 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine

4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177086553) has the molecular formula C62H46N4O and a molecular weight of 863.08 g/mol. Its IUPAC name is 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 177086553
• Molecular Formula: C62H46N4O
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.37
• IUPAC Name: 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccccc4)c2ccc1n3-c1nc(-c2cccc(-c3cccc4ccccc34)c2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C62H46N4O/c1-61(2)32-33-62(3,4)48-36-52-46(35-47(48)61)55-50(30-31-51-56(55)54-44-24-11-9-17-38(44)28-29-49(54)65(51)41-21-6-5-7-22-41)66(52)60-63-57(59-58(64-60)45-25-12-13-27-53(45)67-59)40-20-14-19-39(34-40)43-26-15-18-37-16-8-10-23-42(37)43/h5-31,34-36H,32-33H2,1-4H3
• InChIKey: XKNXNBKWSIMCSN-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 177086553) is 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2c4c5ccccc5ccc4n(-c4ccccc4)c2ccc1n3-c1nc(-c2cccc(-c3cccc4ccccc34)c2)c2oc3ccccc3c2n1.

What is the InChIKey of 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is XKNXNBKWSIMCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N4O/c1-61(2)32-33-62(3,4)48-36-52-46(35-47(48)61)55-50(30-31-51-56(55)54-44-24-11-9-17-38(44)28-29-49(54)65(51)41-21-6-5-7-22-41)66(52)60-63-57(59-58(64-60)45-25-12-13-27-53(45)67-59)40-20-14-19-39(34-40)43-26-15-18-37-16-8-10-23-42(37)43/h5-31,34-36H,32-33H2,1-4H3.

What are the key properties of 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 863.08 g/mol, XLogP of 16.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-naphthalen-1-ylphenyl)-2-(22,22,25,25-tetramethyl-13-phenyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21(26),27-undecaen-18-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177086553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).