7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol

C53H47N3OS — CID 11499001

IUPAC7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol
SMILESCc1ccc(/C2=c3\cc/c(s3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4c(C)cc(C)cc4C)C4=CC(=CNC4O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C=C3)cc1
InChIInChI=1S/C53H47N3OS/c1-29-9-13-37(14-10-29)49-41-17-19-43(55-41)51(47-33(5)23-31(3)24-34(47)6)39-27-40(53(57)54-28-39)52(48-35(7)25-32(4)26-36(48)8)44-20-18-42(56-44)50(46-22-21-45(49)58-46)38-15-11-30(2)12-16-38/h9-28,53-54,57H,1-8H3/b49-45-,50-46-,51-43+,52-44+
InChIKeyNJXUYCGHPNKAQJ-GPURPDNKSA-N
MW774.05 g/mol
LogP10.20
Rot. Bonds4

About 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol

7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol (PubChem CID 11499001) has the molecular formula C53H47N3OS and a molecular weight of 774.05 g/mol. Its IUPAC name is 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol.

Molecular Properties

Compound Name7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol
PubChem CID11499001
Molecular FormulaC53H47N3OS
Molecular Weight774.05 g/mol
Exact Mass773.34
IUPAC Name7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol
SMILESCc1ccc(/C2=c3\cc/c(s3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4c(C)cc(C)cc4C)C4=CC(=CNC4O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C=C3)cc1
InChIInChI=1S/C53H47N3OS/c1-29-9-13-37(14-10-29)49-41-17-19-43(55-41)51(47-33(5)23-31(3)24-34(47)6)39-27-40(53(57)54-28-39)52(48-35(7)25-32(4)26-36(48)8)44-20-18-42(56-44)50(46-22-21-45(49)58-46)38-15-11-30(2)12-16-38/h9-28,53-54,57H,1-8H3/b49-45-,50-46-,51-43+,52-44+
InChIKeyNJXUYCGHPNKAQJ-GPURPDNKSA-N
XLogP10.20
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.05
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol with MolForge

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Related Compounds

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CID 102225810
3,3-dimethyl-10-(4-methylphenyl)-15-(2,4,6-trimethylphenyl)-21H-porphyrin-2-ol;zinc
CID 170159980
(5Z,10Z,14Z,19Z)-15-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-1,2,21,23-tetrahydroporphyrin
CID 89086428
S-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-5-yl]phenyl]ethynyl]phenyl] ethanethioate
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5-(4-ethynylphenyl)-10-(2,4,6-trimethylphenyl)porphyrin
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(1Z)-1-[20-bromo-17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135710937
2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-24-ol
CID 135472049
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
CID 70297532
2,12,22-tris(4-methylphenyl)-7,17,27-tris(2,3,4,5,6-pentafluorophenyl)-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriaconta-1(31),2,4,6,8,10,12,14,16(34),17,19,21,23,25,27,29-hexadecaene
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CID 67840169
12,27-bis(2,4,6-trimethylphenyl)-31,32,33,34-tetrazaheptacyclo[26.2.1.18,11.113,16.123,26.02,7.017,22]tetratriaconta-1,3,5,7,9,11,13(33),14,16,18,20,22,24,26,28(31),29-hexadecaene
CID 137274510

Frequently Asked Questions

What is the IUPAC name of 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol?
The IUPAC name of 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol (CID 11499001) is 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol.
What is the SMILES notation for 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol?
The canonical SMILES for 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol is Cc1ccc(/C2=c3\cc/c(s3)=C(\c3ccc(C)cc3)C3=N/C(=C(/c4c(C)cc(C)cc4C)C4=CC(=CNC4O)/C(c4c(C)cc(C)cc4C)=C4/C=CC2=N4)C=C3)cc1.
What is the InChIKey of 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol?
The InChIKey is NJXUYCGHPNKAQJ-GPURPDNKSA-N. The full InChI is InChI=1S/C53H47N3OS/c1-29-9-13-37(14-10-29)49-41-17-19-43(55-41)51(47-33(5)23-31(3)24-34(47)6)39-27-40(53(57)54-28-39)52(48-35(7)25-32(4)26-36(48)8)44-20-18-42(56-44)50(46-22-21-45(49)58-46)38-15-11-30(2)12-16-38/h9-28,53-54,57H,1-8H3/b49-45-,50-46-,51-43+,52-44+.
What are the key properties of 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol?
7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol has a molecular weight of 774.05 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(4-methylphenyl)-2,17-bis(2,4,6-trimethylphenyl)-24-thia-20,23,25-triazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6(25),7,9,11,13(23),14,16,18(22)-undecaen-19-ol is sourced from PubChem (CID 11499001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).