13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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

C68H44N4O2 — CID 170369896

About 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 170369896) has the molecular formula C68H44N4O2 and a molecular weight of 949.13 g/mol. Its IUPAC name is 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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: 170369896
• Molecular Formula: C68H44N4O2
• Molecular Weight: 949.13 g/mol
• Exact Mass: 948.35
• IUPAC Name: 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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: Cc1cccc(N(c2cccc3c2OC2C=CC=CC32)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)c3c4ccccc4n5c23)c1
• InChI: InChI=1S/C68H44N4O2/c1-39-15-11-17-41(35-39)69(57-27-13-23-47-43-19-5-9-29-61(43)73-67(47)57)55-33-31-45-51-37-60-52(38-59(51)71-53-25-7-3-21-49(53)63(55)65(45)71)46-32-34-56(64-50-22-4-8-26-54(50)72(60)66(46)64)70(42-18-12-16-40(2)36-42)58-28-14-24-48-44-20-6-10-30-62(44)74-68(48)58/h3-38,43,61H,1-2H3
• InChIKey: NBHOQQNGEYRDCU-UHFFFAOYSA-N
• XLogP: 18.41
• TPSA: 37.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.13
LogP ≤ 5	18.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 170369896) is 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 Cc1cccc(N(c2cccc3c2OC2C=CC=CC32)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3cccc(C)c3)c3cccc4c3oc3ccccc34)c3c4ccccc4n5c23)c1.

What is the InChIKey of 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 NBHOQQNGEYRDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N4O2/c1-39-15-11-17-41(35-39)69(57-27-13-23-47-43-19-5-9-29-61(43)73-67(47)57)55-33-31-45-51-37-60-52(38-59(51)71-53-25-7-3-21-49(53)63(55)65(45)71)46-32-34-56(64-50-22-4-8-26-54(50)72(60)66(46)64)70(42-18-12-16-40(2)36-42)58-28-14-24-48-44-20-6-10-30-62(44)74-68(48)58/h3-38,43,61H,1-2H3.

What are the key properties of 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 949.13 g/mol, XLogP of 18.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N-(5a,9a-dihydrodibenzofuran-4-yl)-28-N-dibenzofuran-4-yl-13-N,28-N-bis(3-methylphenyl)-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 170369896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).