15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

C66H44N2S2 — CID 89492523

IUPAC15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10c(cc87)sc7ccccc7%10)-c7ccccc7C9(C)C)cc6)cc4)c3cc21)sc1ccccc15
InChIInChI=1S/C66H44N2S2/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-51-43-15-7-11-19-61(43)69-63(51)35-59(49)67(57(47)33-55(45)65)39-25-21-37(22-26-39)38-23-27-40(28-24-38)68-58-34-56-46(42-14-6-10-18-54(42)66(56,3)4)30-48(58)50-32-52-44-16-8-12-20-62(44)70-64(52)36-60(50)68/h5-36H,1-4H3
InChIKeyBRWCEYNLLCSFDY-UHFFFAOYSA-N
MW929.23 g/mol
LogP18.90
Rot. Bonds3

About 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 89492523) has the molecular formula C66H44N2S2 and a molecular weight of 929.23 g/mol. Its IUPAC name is 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

Compound Name15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
PubChem CID89492523
Molecular FormulaC66H44N2S2
Molecular Weight929.23 g/mol
Exact Mass928.29
IUPAC Name15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10c(cc87)sc7ccccc7%10)-c7ccccc7C9(C)C)cc6)cc4)c3cc21)sc1ccccc15
InChIInChI=1S/C66H44N2S2/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-51-43-15-7-11-19-61(43)69-63(51)35-59(49)67(57(47)33-55(45)65)39-25-21-37(22-26-39)38-23-27-40(28-24-38)68-58-34-56-46(42-14-6-10-18-54(42)66(56,3)4)30-48(58)50-32-52-44-16-8-12-20-62(44)70-64(52)36-60(50)68/h5-36H,1-4H3
InChIKeyBRWCEYNLLCSFDY-UHFFFAOYSA-N
XLogP18.90
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.23
LogP ≤ 518.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene with MolForge

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Related Compounds

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CID 122527974
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24,24-dimethyl-20-(4-phenylphenyl)-20-azaheptacyclo[19.11.0.02,7.08,13.014,19.023,31.025,30]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,21,23(31),25,27,29-pentadecaene
CID 142363377
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15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethyl-25-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17,19,21,23,26-dodecaene;15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11,18,18-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2,4(12),5,7,9,13,17(25),19,21,23,26-dodecaene;15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaene
CID 159301835

Frequently Asked Questions

What is the IUPAC name of 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The IUPAC name of 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (CID 89492523) is 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.
What is the SMILES notation for 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The canonical SMILES for 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10c(cc87)sc7ccccc7%10)-c7ccccc7C9(C)C)cc6)cc4)c3cc21)sc1ccccc15.
What is the InChIKey of 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
The InChIKey is BRWCEYNLLCSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2S2/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-51-43-15-7-11-19-61(43)69-63(51)35-59(49)67(57(47)33-55(45)65)39-25-21-37(22-26-39)38-23-27-40(28-24-38)68-58-34-56-46(42-14-6-10-18-54(42)66(56,3)4)30-48(58)50-32-52-44-16-8-12-20-62(44)70-64(52)36-60(50)68/h5-36H,1-4H3.
What are the key properties of 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene has a molecular weight of 929.23 g/mol, XLogP of 18.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 89492523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).