16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene

C79H76N2 — CID 162173298

About 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene

16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene (PubChem CID 162173298) has the molecular formula C79H76N2 and a molecular weight of 1053.49 g/mol. Its IUPAC name is 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
• PubChem CID: 162173298
• Molecular Formula: C79H76N2
• Molecular Weight: 1053.49 g/mol
• Exact Mass: 1052.60
• IUPAC Name: 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene
• SMILES: CCCCc1ccc(C2(c3ccc(CCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)N(C)c2ccc(C)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C)ccc2N4C)cc1
• InChI: InChI=1S/C79H76N2/c1-11-13-15-57-27-39-63(40-28-57)77(64-41-29-58(30-42-64)16-14-12-2)67-49-75-71(78(59-31-17-51(3)18-32-59,60-33-19-52(4)20-34-60)69-45-55(7)25-43-73(69)80(75)9)47-65(67)66-48-72-76(50-68(66)77)81(10)74-44-26-56(8)46-70(74)79(72,61-35-21-53(5)22-36-61)62-37-23-54(6)24-38-62/h17-50H,11-16H2,1-10H3
• InChIKey: XHGVUJYOCXLIAX-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.49
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?

The IUPAC name of 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene (CID 162173298) is 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene.

What is the SMILES notation for 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?

The canonical SMILES for 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene is CCCCc1ccc(C2(c3ccc(CCCC)cc3)c3cc4c(cc3-c3cc5c(cc32)N(C)c2ccc(C)cc2C5(c2ccc(C)cc2)c2ccc(C)cc2)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C)ccc2N4C)cc1.

What is the InChIKey of 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?

The InChIKey is XHGVUJYOCXLIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H76N2/c1-11-13-15-57-27-39-63(40-28-57)77(64-41-29-58(30-42-64)16-14-12-2)67-49-75-71(78(59-31-17-51(3)18-32-59,60-33-19-52(4)20-34-60)69-45-55(7)25-43-73(69)80(75)9)47-65(67)66-48-72-76(50-68(66)77)81(10)74-44-26-56(8)46-70(74)79(72,61-35-21-53(5)22-36-61)62-37-23-54(6)24-38-62/h17-50H,11-16H2,1-10H3.

What are the key properties of 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene?

16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene has a molecular weight of 1053.49 g/mol, XLogP of 19.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16-bis(4-butylphenyl)-8,12,20,24-tetramethyl-5,5,27,27-tetrakis(4-methylphenyl)-12,20-diazaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6(11),7,9,14,17,19(28),21(26),22,24-dodecaene is sourced from PubChem (CID 162173298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).