7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

C64H47N3S — CID 166048803

About 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine

7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (PubChem CID 166048803) has the molecular formula C64H47N3S and a molecular weight of 890.17 g/mol. Its IUPAC name is 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
• PubChem CID: 166048803
• Molecular Formula: C64H47N3S
• Molecular Weight: 890.17 g/mol
• Exact Mass: 889.35
• IUPAC Name: 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine
• SMILES: CC(C)(C)c1ccc2sc3c(c2c1)c1c(N(c2ccccc2)c2cccc(-c4ccccc4)c2)ccc2c4ccc5ccc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc5c4n3c21
• InChI: InChI=1S/C64H47N3S/c1-64(2,3)47-32-37-58-56(40-47)59-60-57(66(49-26-14-7-15-27-49)51-29-17-23-46(39-51)43-20-10-5-11-21-43)36-35-54-53-34-31-44-30-33-52(41-55(44)61(53)67(62(54)60)63(59)68-58)65(48-24-12-6-13-25-48)50-28-16-22-45(38-50)42-18-8-4-9-19-42/h4-41H,1-3H3
• InChIKey: GCTGYJXXXIDZEB-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.17
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The IUPAC name of 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine (CID 166048803) is 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine.

What is the SMILES notation for 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The canonical SMILES for 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is CC(C)(C)c1ccc2sc3c(c2c1)c1c(N(c2ccccc2)c2cccc(-c4ccccc4)c2)ccc2c4ccc5ccc(N(c6ccccc6)c6cccc(-c7ccccc7)c6)cc5c4n3c21.

What is the InChIKey of 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

The InChIKey is GCTGYJXXXIDZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47N3S/c1-64(2,3)47-32-37-58-56(40-47)59-60-57(66(49-26-14-7-15-27-49)51-29-17-23-46(39-51)43-20-10-5-11-21-43)36-35-54-53-34-31-44-30-33-52(41-55(44)61(53)67(62(54)60)63(59)68-58)65(48-24-12-6-13-25-48)50-28-16-22-45(38-50)42-18-8-4-9-19-42/h4-41H,1-3H3.

What are the key properties of 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine?

7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine has a molecular weight of 890.17 g/mol, XLogP of 18.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-12-N,22-N-diphenyl-12-N,22-N-bis(3-phenylphenyl)-3-thia-1-azaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.019,24]hexacosa-2(10),4(9),5,7,11,13,15(26),16(25),17,19(24),20,22-dodecaene-12,22-diamine is sourced from PubChem (CID 166048803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).