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]-11,11-dimethyl-25-oxa-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

C66H44N2OS — CID 89492475

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]-11,11-dimethyl-25-oxa-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
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10oc%11ccccc%11c%10cc87)-c7ccccc7C9(C)C)cc6)cc4)c3cc21)sc1ccccc15
InChIInChI=1S/C66H44N2OS/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-52-44-16-8-12-20-63(44)70-64(52)36-60(49)68(58(47)34-55(45)65)40-27-23-38(24-28-40)37-21-25-39(26-22-37)67-57-32-51-43-15-7-11-19-61(43)69-62(51)33-50(57)48-30-46-42-14-6-10-18-54(42)66(3,4)56(46)35-59(48)67/h5-36H,1-4H3
InChIKeyNTMPFCQIXRTMEU-UHFFFAOYSA-N
MW913.16 g/mol
LogP18.43
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]-11,11-dimethyl-25-oxa-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-(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]-11,11-dimethyl-25-oxa-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 (PubChem CID 89492475) has the molecular formula C66H44N2OS and a molecular weight of 913.16 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]-11,11-dimethyl-25-oxa-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.

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]-11,11-dimethyl-25-oxa-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
PubChem CID89492475
Molecular FormulaC66H44N2OS
Molecular Weight913.16 g/mol
Exact Mass912.32
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]-11,11-dimethyl-25-oxa-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
SMILESCC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10oc%11ccccc%11c%10cc87)-c7ccccc7C9(C)C)cc6)cc4)c3cc21)sc1ccccc15
InChIInChI=1S/C66H44N2OS/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-52-44-16-8-12-20-63(44)70-64(52)36-60(49)68(58(47)34-55(45)65)40-27-23-38(24-28-40)37-21-25-39(26-22-37)67-57-32-51-43-15-7-11-19-61(43)69-62(51)33-50(57)48-30-46-42-14-6-10-18-54(42)66(3,4)56(46)35-59(48)67/h5-36H,1-4H3
InChIKeyNTMPFCQIXRTMEU-UHFFFAOYSA-N
XLogP18.43
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.16
LogP ≤ 518.43
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]-11,11-dimethyl-25-oxa-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 with MolForge

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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]-11,11-dimethyl-25-oxa-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?
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]-11,11-dimethyl-25-oxa-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 (CID 89492475) 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]-11,11-dimethyl-25-oxa-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.
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]-11,11-dimethyl-25-oxa-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?
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]-11,11-dimethyl-25-oxa-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 is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6ccc(-n7c8cc9c(cc8c8cc%10oc%11ccccc%11c%10cc87)-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]-11,11-dimethyl-25-oxa-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?
The InChIKey is NTMPFCQIXRTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2OS/c1-65(2)53-17-9-5-13-41(53)45-29-47-49-31-52-44-16-8-12-20-63(44)70-64(52)36-60(49)68(58(47)34-55(45)65)40-27-23-38(24-28-40)37-21-25-39(26-22-37)67-57-32-51-43-15-7-11-19-61(43)69-62(51)33-50(57)48-30-46-42-14-6-10-18-54(42)66(3,4)56(46)35-59(48)67/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]-11,11-dimethyl-25-oxa-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-(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]-11,11-dimethyl-25-oxa-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 has a molecular weight of 913.16 g/mol, XLogP of 18.43, 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]-11,11-dimethyl-25-oxa-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 is sourced from PubChem (CID 89492475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).