7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine

C61H53N3S — CID 165082432

About 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine

7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine (PubChem CID 165082432) has the molecular formula C61H53N3S and a molecular weight of 860.18 g/mol. Its IUPAC name is 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine.

Molecular Properties

• Compound Name: 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine
• PubChem CID: 165082432
• Molecular Formula: C61H53N3S
• Molecular Weight: 860.18 g/mol
• Exact Mass: 859.40
• IUPAC Name: 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3cc4sc5c6ccc(N(c7ccccc7)c7ccc(C(C)(C)C)cc7)c7c8c(n(c76)c5c4cc3c2)C(C)(C)c2ccccc2-8)cc1
• InChI: InChI=1S/C61H53N3S/c1-59(2,3)40-24-29-44(30-25-40)62(42-17-11-9-12-18-42)46-28-23-38-37-52-49(36-39(38)35-46)56-57(65-52)48-33-34-51(54-53-47-21-15-16-22-50(47)61(7,8)58(53)64(56)55(48)54)63(43-19-13-10-14-20-43)45-31-26-41(27-32-45)60(4,5)6/h9-37H,1-8H3
• InChIKey: VIOISZKPGSAKAO-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.18
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine?

The IUPAC name of 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine (CID 165082432) is 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine.

What is the SMILES notation for 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine?

The canonical SMILES for 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3cc4sc5c6ccc(N(c7ccccc7)c7ccc(C(C)(C)C)cc7)c7c8c(n(c76)c5c4cc3c2)C(C)(C)c2ccccc2-8)cc1.

What is the InChIKey of 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine?

The InChIKey is VIOISZKPGSAKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N3S/c1-59(2,3)40-24-29-44(30-25-40)62(42-17-11-9-12-18-42)46-28-23-38-37-52-49(36-39(38)35-46)56-57(65-52)48-33-34-51(54-53-47-21-15-16-22-50(47)61(7,8)58(53)64(56)55(48)54)63(43-19-13-10-14-20-43)45-31-26-41(27-32-45)60(4,5)6/h9-37H,1-8H3.

What are the key properties of 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine?

7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine has a molecular weight of 860.18 g/mol, XLogP of 17.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N,18-N-bis(4-tert-butylphenyl)-27,27-dimethyl-7-N,18-N-diphenyl-13-thia-1-azaoctacyclo[13.13.1.02,14.03,12.05,10.019,29.020,28.021,26]nonacosa-2(14),3(12),4,6,8,10,15(29),16,18,20(28),21,23,25-tridecaene-7,18-diamine is sourced from PubChem (CID 165082432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).