6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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

C69H59N3S — CID 166048686

About 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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

6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 166048686) has the molecular formula C69H59N3S and a molecular weight of 962.32 g/mol. Its IUPAC name is 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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: 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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: 166048686
• Molecular Formula: C69H59N3S
• Molecular Weight: 962.32 g/mol
• Exact Mass: 961.44
• IUPAC Name: 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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: CC(C)(C)c1cccc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cccc4c2sc4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(C(C)(C)C)c5)ccc4c23)c1
• InChI: InChI=1S/C69H59N3S/c1-67(2,3)48-26-17-30-52(40-48)70(50-28-15-24-46(38-50)44-20-11-9-12-21-44)54-34-36-56-60(42-54)69(7,8)62-58-32-19-33-59-63(58)72(64(56)62)65-57-37-35-55(43-61(57)73-66(59)65)71(53-31-18-27-49(41-53)68(4,5)6)51-29-16-25-47(39-51)45-22-13-10-14-23-45/h9-43H,1-8H3
• InChIKey: IGZAGMIDZXBEMS-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 10.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.32
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 166048686) is 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 CC(C)(C)c1cccc(N(c2cccc(-c3ccccc3)c2)c2ccc3c(c2)C(C)(C)c2c-3n3c4c2cccc4c2sc4cc(N(c5cccc(-c6ccccc6)c5)c5cccc(C(C)(C)C)c5)ccc4c23)c1.

What is the InChIKey of 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 IGZAGMIDZXBEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59N3S/c1-67(2,3)48-26-17-30-52(40-48)70(50-28-15-24-46(38-50)44-20-11-9-12-21-44)54-34-36-56-60(42-54)69(7,8)62-58-32-19-33-59-63(58)72(64(56)62)65-57-37-35-55(43-61(57)73-66(59)65)71(53-31-18-27-49(41-53)68(4,5)6)51-29-16-25-47(39-51)45-22-13-10-14-23-45/h9-43H,1-8H3.

What are the key properties of 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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?

6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 962.32 g/mol, XLogP of 20.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,20-N-bis(3-tert-butylphenyl)-17,17-dimethyl-6-N,20-N-bis(3-phenylphenyl)-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 166048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).