4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C56H42N4O — CID 177086760

About 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 177086760) has the molecular formula C56H42N4O and a molecular weight of 786.98 g/mol. Its IUPAC name is 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 177086760
• Molecular Formula: C56H42N4O
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.34
• IUPAC Name: 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4nc(-c5cccc6ccccc56)c5oc6ccccc6c5n4)c2c1n3-c1ccccc1
• InChI: InChI=1S/C56H42N4O/c1-55(2)29-30-56(3,4)43-32-45-41(31-42(43)55)48-37-23-11-10-22-36(37)47-39-24-12-14-27-44(39)60(52(47)51(48)59(45)34-19-6-5-7-20-34)54-57-49(38-26-16-18-33-17-8-9-21-35(33)38)53-50(58-54)40-25-13-15-28-46(40)61-53/h5-28,31-32H,29-30H2,1-4H3
• InChIKey: CVVBWWAJQFEUKO-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 177086760) is 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c2ccccc2c2c4ccccc4n(-c4nc(-c5cccc6ccccc56)c5oc6ccccc6c5n4)c2c1n3-c1ccccc1.

What is the InChIKey of 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is CVVBWWAJQFEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N4O/c1-55(2)29-30-56(3,4)43-32-45-41(31-42(43)55)48-37-23-11-10-22-36(37)47-39-24-12-14-27-44(39)60(52(47)51(48)59(45)34-19-6-5-7-20-34)54-57-49(38-26-16-18-33-17-8-9-21-35(33)38)53-50(58-54)40-25-13-15-28-46(40)61-53/h5-28,31-32H,29-30H2,1-4H3.

What are the key properties of 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?

4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 786.98 g/mol, XLogP of 14.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-1-yl-2-(21,21,24,24-tetramethyl-28-phenyl-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 177086760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).