2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine

C52H28N4O — CID 163828346

About 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine

2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163828346) has the molecular formula C52H28N4O and a molecular weight of 724.82 g/mol. Its IUPAC name is 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 163828346
• Molecular Formula: C52H28N4O
• Molecular Weight: 724.82 g/mol
• Exact Mass: 724.23
• IUPAC Name: 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(-c3nc(-n4c5ccccc5c5c4c4ccccc4c4c6cccc7c8c9ccccc9ccc8n(c76)c45)nc4c3oc3ccccc34)cccc2c1
• InChI: InChI=1S/C52H28N4O/c1-3-16-31-29(13-1)15-11-22-34(31)46-51-47(37-21-8-10-26-42(37)57-51)54-52(53-46)56-40-25-9-7-20-36(40)45-49(56)35-19-6-5-18-33(35)44-39-24-12-23-38-43-32-17-4-2-14-30(32)27-28-41(43)55(48(38)39)50(44)45/h1-28H
• InChIKey: OBMMWPJMINGXBJ-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 48.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.82
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 163828346) is 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(-c3nc(-n4c5ccccc5c5c4c4ccccc4c4c6cccc7c8c9ccccc9ccc8n(c76)c45)nc4c3oc3ccccc34)cccc2c1.

What is the InChIKey of 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is OBMMWPJMINGXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N4O/c1-3-16-31-29(13-1)15-11-22-34(31)46-51-47(37-21-8-10-26-42(37)57-51)54-52(53-46)56-40-25-9-7-20-36(40)45-49(56)35-19-6-5-18-33(35)44-39-24-12-23-38-43-32-17-4-2-14-30(32)27-28-41(43)55(48(38)39)50(44)45/h1-28H.

What are the key properties of 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine?

2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 724.82 g/mol, XLogP of 13.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,10-diazanonacyclo[17.14.1.02,18.03,11.04,9.012,17.023,34.024,33.025,30]tetratriaconta-2(18),3(11),4,6,8,12,14,16,19,21,23(34),24(33),25,27,29,31-hexadecaen-10-yl)-4-naphthalen-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163828346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).