2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C62H34N4O — CID 163661656

About 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine

2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163661656) has the molecular formula C62H34N4O and a molecular weight of 850.98 g/mol. Its IUPAC name is 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 163661656
• Molecular Formula: C62H34N4O
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.27
• IUPAC Name: 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6c5c5ccccc5c5c7cccc8c9c%10ccccc%10ccc9n(c87)c56)c5ccccc45)nc4c3oc3ccccc34)ccc2c1
• InChI: InChI=1S/C62H34N4O/c1-2-16-37-34-38(29-28-35(37)14-1)56-61-57(46-23-10-12-27-52(46)67-61)64-62(63-56)44-31-33-50(41-19-6-5-18-40(41)44)65-49-26-11-9-22-45(49)55-59(65)43-21-8-7-20-42(43)54-48-25-13-24-47-53-39-17-4-3-15-36(39)30-32-51(53)66(58(47)48)60(54)55/h1-34H
• InChIKey: IUYBUICBIRTPDB-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 48.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 163661656) is 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6c5c5ccccc5c5c7cccc8c9c%10ccccc%10ccc9n(c87)c56)c5ccccc45)nc4c3oc3ccccc34)ccc2c1.

What is the InChIKey of 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is IUYBUICBIRTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4O/c1-2-16-37-34-38(29-28-35(37)14-1)56-61-57(46-23-10-12-27-52(46)67-61)64-62(63-56)44-31-33-50(41-19-6-5-18-40(41)44)65-49-26-11-9-22-45(49)55-59(65)43-21-8-7-20-42(43)54-48-25-13-24-47-53-39-17-4-3-15-36(39)30-32-51(53)66(58(47)48)60(54)55/h1-34H.

What are the key properties of 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 850.98 g/mol, XLogP of 16.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(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)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163661656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).