18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C81H74N2O4Si2 — CID 168728825

About 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine

18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 168728825) has the molecular formula C81H74N2O4Si2 and a molecular weight of 1195.66 g/mol. Its IUPAC name is 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 168728825
• Molecular Formula: C81H74N2O4Si2
• Molecular Weight: 1195.66 g/mol
• Exact Mass: 1194.52
• IUPAC Name: 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2c([Si](C)(C)C)cccc23)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc5cc(C(C)(C)C)ccc5c4)c4ccc5c(c4)oc4c([Si](C)(C)C)cccc45)c4c2oc2ccccc24)C3(C)C)cc1
• InChI: InChI=1S/C81H74N2O4Si2/c1-79(2,3)49-32-35-51(36-33-49)82(53-37-39-55-57-23-19-27-69(88(9,10)11)75(57)86-67(55)43-53)63-45-61-73(77-71(63)59-21-15-17-25-65(59)84-77)74-62(81(61,7)8)46-64(72-60-22-16-18-26-66(60)85-78(72)74)83(52-34-30-47-41-50(80(4,5)6)31-29-48(47)42-52)54-38-40-56-58-24-20-28-70(89(12,13)14)76(58)87-68(56)44-54/h15-46H,1-14H3
• InChIKey: ACWPQWJATWTNNA-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.66
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 168728825) is 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2c([Si](C)(C)C)cccc23)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc5cc(C(C)(C)C)ccc5c4)c4ccc5c(c4)oc4c([Si](C)(C)C)cccc45)c4c2oc2ccccc24)C3(C)C)cc1.

What is the InChIKey of 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is ACWPQWJATWTNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H74N2O4Si2/c1-79(2,3)49-32-35-51(36-33-49)82(53-37-39-55-57-23-19-27-69(88(9,10)11)75(57)86-67(55)43-53)63-45-61-73(77-71(63)59-21-15-17-25-65(59)84-77)74-62(81(61,7)8)46-64(72-60-22-16-18-26-66(60)85-78(72)74)83(52-34-30-47-41-50(80(4,5)6)31-29-48(47)42-52)54-38-40-56-58-24-20-28-70(89(12,13)14)76(58)87-68(56)44-54/h15-46H,1-14H3.

What are the key properties of 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1195.66 g/mol, XLogP of 23.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N-(6-tert-butylnaphthalen-2-yl)-12-N-(4-tert-butylphenyl)-15,15-dimethyl-12-N,18-N-bis(6-trimethylsilyldibenzofuran-3-yl)-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 168728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).