12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate

C114H110N2O6 — CID 157269825

About 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate

12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate (PubChem CID 157269825) has the molecular formula C114H110N2O6 and a molecular weight of 1604.14 g/mol. Its IUPAC name is 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate
• PubChem CID: 157269825
• Molecular Formula: C114H110N2O6
• Molecular Weight: 1604.14 g/mol
• Exact Mass: 1602.84
• IUPAC Name: 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate
• SMILES: CCCCc1ccc(N2c3ccc(C)cc3C(c3ccc(C)cc3)(c3ccc(C)cc3)c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C)ccc2N3c2ccc(CCCC)cc2)cc1.CCOC(=O)c1cc(C2(c3ccc(OC)c(CC)c3)c3cc(C)ccc3-c3ccc(C)cc32)ccc1OC.O=C=O
• InChI: InChI=1S/C79H76N2.C34H34O4.CO2/c1-11-13-15-57-27-39-63(40-28-57)80-73-43-25-55(7)45-69(73)78(59-31-17-51(3)18-32-59,60-33-19-52(4)20-34-60)71-47-65-66-48-72-76(50-68(66)77(9,10)67(65)49-75(71)80)81(64-41-29-58(30-42-64)16-14-12-2)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;1-7-23-19-24(11-15-31(23)36-5)34(25-12-16-32(37-6)28(20-25)33(35)38-8-2)29-17-21(3)9-13-26(29)27-14-10-22(4)18-30(27)34;2-1-3/h17-50H,11-16H2,1-10H3;9-20H,7-8H2,1-6H3
• InChIKey: AYKFZDDCZSMWSE-UHFFFAOYSA-N
• XLogP: 27.70
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1604.14
LogP ≤ 5	27.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate?

The IUPAC name of 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate (CID 157269825) is 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate.

What is the SMILES notation for 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate?

The canonical SMILES for 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate is CCCCc1ccc(N2c3ccc(C)cc3C(c3ccc(C)cc3)(c3ccc(C)cc3)c3cc4c(cc32)C(C)(C)c2cc3c(cc2-4)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(C)ccc2N3c2ccc(CCCC)cc2)cc1.CCOC(=O)c1cc(C2(c3ccc(OC)c(CC)c3)c3cc(C)ccc3-c3ccc(C)cc32)ccc1OC.O=C=O.

What is the InChIKey of 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate?

The InChIKey is AYKFZDDCZSMWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H76N2.C34H34O4.CO2/c1-11-13-15-57-27-39-63(40-28-57)80-73-43-25-55(7)45-69(73)78(59-31-17-51(3)18-32-59,60-33-19-52(4)20-34-60)71-47-65-66-48-72-76(50-68(66)77(9,10)67(65)49-75(71)80)81(64-41-29-58(30-42-64)16-14-12-2)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;1-7-23-19-24(11-15-31(23)36-5)34(25-12-16-32(37-6)28(20-25)33(35)38-8-2)29-17-21(3)9-13-26(29)27-14-10-22(4)18-30(27)34;2-1-3/h17-50H,11-16H2,1-10H3;9-20H,7-8H2,1-6H3;.

What are the key properties of 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate?

12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate has a molecular weight of 1604.14 g/mol, XLogP of 27.70, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis(4-butylphenyl)-8,16,16,24-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;carbon dioxide;ethyl 5-[9-(3-ethyl-4-methoxyphenyl)-2,7-dimethylfluoren-9-yl]-2-methoxybenzoate is sourced from PubChem (CID 157269825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).