13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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

C60H59N3Si — CID 167661912

About 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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 167661912) has the molecular formula C60H59N3Si and a molecular weight of 860.30 g/mol. Its IUPAC name is 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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: 167661912
• Molecular Formula: C60H59N3Si
• Molecular Weight: 860.30 g/mol
• Exact Mass: 859.51
• IUPAC Name: 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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]c1c([2H])c([2H])c(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3n3c4c(c5cc(C(C)(C)C)cc2c53)C(C)(C)c2cc(N(c3ccc([Si](C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])ccc2-4)c([2H])c1[2H]
• InChI: InChI=1S/C60H59N3Si/c1-38-22-24-42(25-23-38)61(40-18-14-12-15-19-40)44-28-32-47-51(36-44)59(5,6)53-49-34-39(58(2,3)4)35-50-54-57(63(55(49)50)56(47)53)48-33-29-45(37-52(48)60(54,7)8)62(41-20-16-13-17-21-41)43-26-30-46(31-27-43)64(9,10)11/h12-37H,1-11H3/i12D,13D,14D,15D,16D,17D,18D,19D,20D,21D
• InChIKey: CESCDXBXLWRIDE-YEMVBFPMSA-N
• XLogP: 16.23
• TPSA: 10.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.30
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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 167661912) is 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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]c1c([2H])c([2H])c(N(c2ccc(C)cc2)c2ccc3c(c2)C(C)(C)c2c-3n3c4c(c5cc(C(C)(C)C)cc2c53)C(C)(C)c2cc(N(c3ccc([Si](C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])ccc2-4)c([2H])c1[2H].

What is the InChIKey of 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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 CESCDXBXLWRIDE-YEMVBFPMSA-N. The full InChI is InChI=1S/C60H59N3Si/c1-38-22-24-42(25-23-38)61(40-18-14-12-15-19-40)44-28-32-47-51(36-44)59(5,6)53-49-34-39(58(2,3)4)35-50-54-57(63(55(49)50)56(47)53)48-33-29-45(37-52(48)60(54,7)8)62(41-20-16-13-17-21-41)43-26-30-46(31-27-43)64(9,10)11/h12-37H,1-11H3/i12D,13D,14D,15D,16D,17D,18D,19D,20D,21D.

What are the key properties of 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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 860.30 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-9,9,17,17-tetramethyl-20-N-(4-methylphenyl)-6-N,20-N-bis(2,3,4,5,6-pentadeuteriophenyl)-6-N-(4-trimethylsilylphenyl)-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 167661912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).