7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C86H62N4O2 — CID 171728501

About 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 171728501) has the molecular formula C86H62N4O2 and a molecular weight of 1183.47 g/mol. Its IUPAC name is 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 171728501
• Molecular Formula: C86H62N4O2
• Molecular Weight: 1183.47 g/mol
• Exact Mass: 1182.49
• IUPAC Name: 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: CC(C)(C)c1cccc2c3c(N(c4ccccc4)c4c(-c5ccccc5)ccc5c4oc4ccccc45)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2c(-c3ccccc3)ccc3c2oc2ccccc23)c2c3cccc(C(C)(C)C)c3n6c12
• InChI: InChI=1S/C86H62N4O2/c1-85(2,3)67-37-23-35-63-75-69(87(53-29-15-9-16-30-53)81-55(51-25-11-7-12-26-51)41-43-61-57-33-19-21-39-73(57)91-83(61)81)47-45-59-65-50-72-66(49-71(65)89(77(63)67)79(59)75)60-46-48-70(76-64-36-24-38-68(86(4,5)6)78(64)90(72)80(60)76)88(54-31-17-10-18-32-54)82-56(52-27-13-8-14-28-52)42-44-62-58-34-20-22-40-74(58)92-84(62)82/h7-50H,1-6H3
• InChIKey: PAHWPBMPMPUVNF-UHFFFAOYSA-N
• XLogP: 24.65
• TPSA: 41.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1183.47
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 171728501) is 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is CC(C)(C)c1cccc2c3c(N(c4ccccc4)c4c(-c5ccccc5)ccc5c4oc4ccccc45)ccc4c5cc6c(cc5n(c12)c43)c1ccc(N(c2ccccc2)c2c(-c3ccccc3)ccc3c2oc2ccccc23)c2c3cccc(C(C)(C)C)c3n6c12.

What is the InChIKey of 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is PAHWPBMPMPUVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H62N4O2/c1-85(2,3)67-37-23-35-63-75-69(87(53-29-15-9-16-30-53)81-55(51-25-11-7-12-26-51)41-43-61-57-33-19-21-39-73(57)91-83(61)81)47-45-59-65-50-72-66(49-71(65)89(77(63)67)79(59)75)60-46-48-70(76-64-36-24-38-68(86(4,5)6)78(64)90(72)80(60)76)88(54-31-17-10-18-32-54)82-56(52-27-13-8-14-28-52)42-44-62-58-34-20-22-40-74(58)92-84(62)82/h7-50H,1-6H3.

What are the key properties of 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 1183.47 g/mol, XLogP of 24.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-ditert-butyl-13-N,28-N-diphenyl-13-N,28-N-bis(3-phenyldibenzofuran-4-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(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 171728501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).