8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline

C64H43NO2S — CID 59413470

IUPAC8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
SMILESCC1(C)c2cc(-c3cc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(c1cc3ccccc3o1)c1cc3ccccc3o1)-c1ccc(-c3cccc4cccnc34)cc1C2(C)C
InChIInChI=1S/C64H43NO2S/c1-62(2)49-27-37(42-18-11-16-36-17-12-26-65-61(36)42)22-24-43(49)45-34-53-47(32-51(45)62)48-33-52-46(44-25-23-41(28-50(44)63(52,3)4)58-29-40-15-7-10-21-57(40)68-58)35-54(48)64(53,59-30-38-13-5-8-19-55(38)66-59)60-31-39-14-6-9-20-56(39)67-60/h5-35H,1-4H3
InChIKeyVSIWBKIHFVXKET-UHFFFAOYSA-N
MW890.12 g/mol
LogP17.25
Rot. Bonds4

About 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline

8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline (PubChem CID 59413470) has the molecular formula C64H43NO2S and a molecular weight of 890.12 g/mol. Its IUPAC name is 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline.

Molecular Properties

Compound Name8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
PubChem CID59413470
Molecular FormulaC64H43NO2S
Molecular Weight890.12 g/mol
Exact Mass889.30
IUPAC Name8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline
SMILESCC1(C)c2cc(-c3cc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(c1cc3ccccc3o1)c1cc3ccccc3o1)-c1ccc(-c3cccc4cccnc34)cc1C2(C)C
InChIInChI=1S/C64H43NO2S/c1-62(2)49-27-37(42-18-11-16-36-17-12-26-65-61(36)42)22-24-43(49)45-34-53-47(32-51(45)62)48-33-52-46(44-25-23-41(28-50(44)63(52,3)4)58-29-40-15-7-10-21-57(40)68-58)35-54(48)64(53,59-30-38-13-5-8-19-55(38)66-59)60-31-39-14-6-9-20-56(39)67-60/h5-35H,1-4H3
InChIKeyVSIWBKIHFVXKET-UHFFFAOYSA-N
XLogP17.25
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.12
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline?
The IUPAC name of 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline (CID 59413470) is 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline.
What is the SMILES notation for 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline?
The canonical SMILES for 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline is CC1(C)c2cc(-c3cc4ccccc4s3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(c1cc3ccccc3o1)c1cc3ccccc3o1)-c1ccc(-c3cccc4cccnc34)cc1C2(C)C.
What is the InChIKey of 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline?
The InChIKey is VSIWBKIHFVXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NO2S/c1-62(2)49-27-37(42-18-11-16-36-17-12-26-65-61(36)42)22-24-43(49)45-34-53-47(32-51(45)62)48-33-52-46(44-25-23-41(28-50(44)63(52,3)4)58-29-40-15-7-10-21-57(40)68-58)35-54(48)64(53,59-30-38-13-5-8-19-55(38)66-59)60-31-39-14-6-9-20-56(39)67-60/h5-35H,1-4H3.
What are the key properties of 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline?
8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline has a molecular weight of 890.12 g/mol, XLogP of 17.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[15,15-bis(1-benzofuran-2-yl)-22-(1-benzothiophen-2-yl)-5,5,25,25-tetramethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]quinoline is sourced from PubChem (CID 59413470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).