6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine

C68H69N3OSi2 — CID 140764978

About 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine

6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine (PubChem CID 140764978) has the molecular formula C68H69N3OSi2 and a molecular weight of 1000.49 g/mol. Its IUPAC name is 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine
• PubChem CID: 140764978
• Molecular Formula: C68H69N3OSi2
• Molecular Weight: 1000.49 g/mol
• Exact Mass: 999.50
• IUPAC Name: 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc([Si](C)(C)C)cc4)c4c(oc5ncccc54)c2-3)cc1
• InChI: InChI=1S/C68H69N3OSi2/c1-66(2,3)46-25-29-50(30-26-46)70(51-33-38-55(39-34-51)73(7,8)9)54-37-42-57-59(44-54)68(48-20-15-13-16-21-48,49-22-17-14-18-23-49)60-45-61(63-58-24-19-43-69-65(58)72-64(63)62(57)60)71(52-31-27-47(28-32-52)67(4,5)6)53-35-40-56(41-36-53)74(10,11)12/h13-45H,1-12H3
• InChIKey: JXWHOZSUPLNDJJ-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.49
LogP ≤ 5	17.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine?

The IUPAC name of 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine (CID 140764978) is 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine.

What is the SMILES notation for 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine?

The canonical SMILES for 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine is CC(C)(C)c1ccc(N(c2ccc([Si](C)(C)C)cc2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc([Si](C)(C)C)cc4)c4c(oc5ncccc54)c2-3)cc1.

What is the InChIKey of 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine?

The InChIKey is JXWHOZSUPLNDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H69N3OSi2/c1-66(2,3)46-25-29-50(30-26-46)70(51-33-38-55(39-34-51)73(7,8)9)54-37-42-57-59(44-54)68(48-20-15-13-16-21-48,49-22-17-14-18-23-49)60-45-61(63-58-24-19-43-69-65(58)72-64(63)62(57)60)71(52-31-27-47(28-32-52)67(4,5)6)53-35-40-56(41-36-53)74(10,11)12/h13-45H,1-12H3.

What are the key properties of 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine?

6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine has a molecular weight of 1000.49 g/mol, XLogP of 17.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-bis(4-tert-butylphenyl)-9,9-diphenyl-6-N,12-N-bis(4-trimethylsilylphenyl)-20-oxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3(8),4,6,10,12,14(19),15,17-nonaene-6,12-diamine is sourced from PubChem (CID 140764978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).