13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C90H50N4O4 — CID 171728232

About 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 171728232) has the molecular formula C90H50N4O4 and a molecular weight of 1251.41 g/mol. Its IUPAC name is 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 171728232
• Molecular Formula: C90H50N4O4
• Molecular Weight: 1251.41 g/mol
• Exact Mass: 1250.38
• IUPAC Name: 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: c1ccc(-c2c(N(c3cccc4c3oc3ccccc34)c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(N(c4ccc5oc7ccccc7c5c4-c4ccccc4)c4cccc5c4oc4ccccc45)c4c5ccccc5n6c34)ccc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C90H50N4O4/c1-3-21-51(22-4-1)81-67(45-47-79-85(81)61-29-11-17-39-77(61)95-79)91(71-35-19-31-57-53-25-9-15-37-75(53)97-89(57)71)69-43-41-55-63-49-74-64(50-73(63)93-65-33-13-7-27-59(65)83(69)87(55)93)56-42-44-70(84-60-28-8-14-34-66(60)94(74)88(56)84)92(72-36-20-32-58-54-26-10-16-38-76(54)98-90(58)72)68-46-48-80-86(62-30-12-18-40-78(62)96-80)82(68)52-23-5-2-6-24-52/h1-50H
• InChIKey: JLAJANUNWRAYBS-UHFFFAOYSA-N
• XLogP: 25.86
• TPSA: 67.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.41
LogP ≤ 5	25.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 171728232) is 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is c1ccc(-c2c(N(c3cccc4c3oc3ccccc34)c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(N(c4ccc5oc7ccccc7c5c4-c4ccccc4)c4cccc5c4oc4ccccc45)c4c5ccccc5n6c34)ccc3oc4ccccc4c23)cc1.

What is the InChIKey of 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is JLAJANUNWRAYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H50N4O4/c1-3-21-51(22-4-1)81-67(45-47-79-85(81)61-29-11-17-39-77(61)95-79)91(71-35-19-31-57-53-25-9-15-37-75(53)97-89(57)71)69-43-41-55-63-49-74-64(50-73(63)93-65-33-13-7-27-59(65)83(69)87(55)93)56-42-44-70(84-60-28-8-14-34-66(60)94(74)88(56)84)92(72-36-20-32-58-54-26-10-16-38-76(54)98-90(58)72)68-46-48-80-86(62-30-12-18-40-78(62)96-80)82(68)52-23-5-2-6-24-52/h1-50H.

What are the key properties of 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 1251.41 g/mol, XLogP of 25.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-di(dibenzofuran-4-yl)-13-N,28-N-bis(1-phenyldibenzofuran-2-yl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 171728232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).