13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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

C86H62N4S2 — CID 171729182

About 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 171729182) has the molecular formula C86H62N4S2 and a molecular weight of 1215.60 g/mol. Its IUPAC name is 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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: 171729182
• Molecular Formula: C86H62N4S2
• Molecular Weight: 1215.60 g/mol
• Exact Mass: 1214.44
• IUPAC Name: 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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: CC(C)(C)c1ccc(N(c2ccc3c(sc4ccccc43)c2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc4c(sc6ccccc64)c3-c3ccccc3)c3c4ccccc4n5c23)cc1
• InChI: InChI=1S/C86H62N4S2/c1-85(2,3)53-33-37-55(38-34-53)87(69-47-43-61-57-25-15-19-31-75(57)91-83(61)77(69)51-21-9-7-10-22-51)71-45-41-59-65-49-74-66(50-73(65)89-67-29-17-13-27-63(67)79(71)81(59)89)60-42-46-72(80-64-28-14-18-30-68(64)90(74)82(60)80)88(56-39-35-54(36-40-56)86(4,5)6)70-48-44-62-58-26-16-20-32-76(58)92-84(62)78(70)52-23-11-8-12-24-52/h7-50H,1-6H3
• InChIKey: KFZFZDUWRDFAGK-UHFFFAOYSA-N
• XLogP: 25.59
• TPSA: 15.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.60
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 171729182) is 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 CC(C)(C)c1ccc(N(c2ccc3c(sc4ccccc43)c2-c2ccccc2)c2ccc3c4cc5c(cc4n4c6ccccc6c2c34)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc4c(sc6ccccc64)c3-c3ccccc3)c3c4ccccc4n5c23)cc1.

What is the InChIKey of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 KFZFZDUWRDFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62N4S2/c1-85(2,3)53-33-37-55(38-34-53)87(69-47-43-61-57-25-15-19-31-75(57)91-83(61)77(69)51-21-9-7-10-22-51)71-45-41-59-65-49-74-66(50-73(65)89-67-29-17-13-27-63(67)79(71)81(59)89)60-42-46-72(80-64-28-14-18-30-68(64)90(74)82(60)80)88(56-39-35-54(36-40-56)86(4,5)6)70-48-44-62-58-26-16-20-32-76(58)92-84(62)78(70)52-23-11-8-12-24-52/h7-50H,1-6H3.

What are the key properties of 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 1215.60 g/mol, XLogP of 25.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(4-tert-butylphenyl)-13-N,28-N-bis(4-phenyldibenzothiophen-3-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 171729182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).