13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine

C73H67N3S — CID 166048743

About 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine

13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine (PubChem CID 166048743) has the molecular formula C73H67N3S and a molecular weight of 1020.44 g/mol. Its IUPAC name is 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine.

Molecular Properties

• Compound Name: 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
• PubChem CID: 166048743
• Molecular Formula: C73H67N3S
• Molecular Weight: 1020.44 g/mol
• Exact Mass: 1019.52
• IUPAC Name: 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine
• SMILES: [2H]c1ccc(-c2cccc(N(c3cccc(C(C)(C)C)c3)c3ccc4c(c3)C(C)(C)c3c-4n4c5c3cc(C(C)(C)C)cc5c3sc5cc(N(c6cccc(-c7ccc([2H])cc7)c6)c6cccc(C(C)(C)C)c6)ccc5c34)c2)cc1
• InChI: InChI=1S/C73H67N3S/c1-70(2,3)50-28-20-32-55(40-50)74(53-30-18-26-48(38-53)46-22-14-12-15-23-46)57-34-36-59-63(44-57)73(10,11)65-61-42-52(72(7,8)9)43-62-66(61)76(67(59)65)68-60-37-35-58(45-64(60)77-69(62)68)75(56-33-21-29-51(41-56)71(4,5)6)54-31-19-27-49(39-54)47-24-16-13-17-25-47/h12-45H,1-11H3/i12D,13D
• InChIKey: GAZRNTLDRBCKIF-LNBFZYQFSA-N
• XLogP: 21.37
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.44
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine?

The IUPAC name of 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine (CID 166048743) is 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine.

What is the SMILES notation for 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine?

The canonical SMILES for 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine is [2H]c1ccc(-c2cccc(N(c3cccc(C(C)(C)C)c3)c3ccc4c(c3)C(C)(C)c3c-4n4c5c3cc(C(C)(C)C)cc5c3sc5cc(N(c6cccc(-c7ccc([2H])cc7)c6)c6cccc(C(C)(C)C)c6)ccc5c34)c2)cc1.

What is the InChIKey of 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine?

The InChIKey is GAZRNTLDRBCKIF-LNBFZYQFSA-N. The full InChI is InChI=1S/C73H67N3S/c1-70(2,3)50-28-20-32-55(40-50)74(53-30-18-26-48(38-53)46-22-14-12-15-23-46)57-34-36-59-63(44-57)73(10,11)65-61-42-52(72(7,8)9)43-62-66(61)76(67(59)65)68-60-37-35-58(45-64(60)77-69(62)68)75(56-33-21-29-51(41-56)71(4,5)6)54-31-19-27-49(39-54)47-24-16-13-17-25-47/h12-45H,1-11H3/i12D,13D.

What are the key properties of 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine?

13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine has a molecular weight of 1020.44 g/mol, XLogP of 21.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-6-N,20-N-bis(3-tert-butylphenyl)-6-N,20-N-bis[3-(4-deuteriophenyl)phenyl]-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine is sourced from PubChem (CID 166048743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).