33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene

C48H30N2O — CID 122581013

About 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene

33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene (PubChem CID 122581013) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene.

Molecular Properties

• Compound Name: 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene
• PubChem CID: 122581013
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene
• SMILES: c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2n3-c2ccccc2)c2cccc(c2)oc2cccc4c2)cc1
• InChI: InChI=1S/C48H30N2O/c1-3-11-37(12-4-1)49-45-21-17-33-27-41(45)43-29-35(19-23-47(43)49)36-20-24-48-44(30-36)42-28-34(18-22-46(42)50(48)38-13-5-2-6-14-38)32-10-8-16-40(26-32)51-39-15-7-9-31(33)25-39/h1-30H
• InChIKey: ROTAABVKIYNARA-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene?

The IUPAC name of 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene (CID 122581013) is 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene.

What is the SMILES notation for 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene?

The canonical SMILES for 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene is c1ccc(-n2c3ccc4cc3c3cc(ccc32)c2ccc3c(c2)c2cc(ccc2n3-c2ccccc2)c2cccc(c2)oc2cccc4c2)cc1.

What is the InChIKey of 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene?

The InChIKey is ROTAABVKIYNARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-3-11-37(12-4-1)49-45-21-17-33-27-41(45)43-29-35(19-23-47(43)49)36-20-24-48-44(30-36)42-28-34(18-22-46(42)50(48)38-13-5-2-6-14-38)32-10-8-16-40(26-32)51-39-15-7-9-31(33)25-39/h1-30H.

What are the key properties of 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene?

33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene has a molecular weight of 650.78 g/mol, XLogP of 13.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 33,37-diphenyl-22-oxa-33,37-diazanonacyclo[26.3.1.12,6.13,31.17,11.110,13.112,16.117,21.123,27]nonatriaconta-1(31),2,4,6(39),7(38),8,10,12,14,16(36),17(35),18,20,23,25,27(34),28(32),29-octadecaene is sourced from PubChem (CID 122581013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).