6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene

C36H32N4S — CID 102221559

IUPAC6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
SMILESCc1cc(C)c(-c2c3nc(sc4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C36H32N4S/c1-19-15-21(3)33(22(4)16-19)35-27-9-7-25(37-27)26-8-10-28(38-26)36(34-23(5)17-20(2)18-24(34)6)30-12-14-32(40-30)41-31-13-11-29(35)39-31/h7-18,37-38H,1-6H3/b35-29+,36-30+
InChIKeyXNEYCBBYUGKKOV-ZRBLUKEISA-N
MW552.75 g/mol
LogP9.90
Rot. Bonds2

About 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene

6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene (PubChem CID 102221559) has the molecular formula C36H32N4S and a molecular weight of 552.75 g/mol. Its IUPAC name is 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene.

Molecular Properties

Compound Name6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
PubChem CID102221559
Molecular FormulaC36H32N4S
Molecular Weight552.75 g/mol
Exact Mass552.23
IUPAC Name6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
SMILESCc1cc(C)c(-c2c3nc(sc4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C36H32N4S/c1-19-15-21(3)33(22(4)16-19)35-27-9-7-25(37-27)26-8-10-28(38-26)36(34-23(5)17-20(2)18-24(34)6)30-12-14-32(40-30)41-31-13-11-29(35)39-31/h7-18,37-38H,1-6H3/b35-29+,36-30+
InChIKeyXNEYCBBYUGKKOV-ZRBLUKEISA-N
XLogP9.90
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene with MolForge

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Related Compounds

10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin
CID 122371197
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799

Frequently Asked Questions

What is the IUPAC name of 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene?
The IUPAC name of 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene (CID 102221559) is 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene.
What is the SMILES notation for 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene?
The canonical SMILES for 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene is Cc1cc(C)c(-c2c3nc(sc4nc(c(-c5c(C)cc(C)cc5C)c5ccc([nH]5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene?
The InChIKey is XNEYCBBYUGKKOV-ZRBLUKEISA-N. The full InChI is InChI=1S/C36H32N4S/c1-19-15-21(3)33(22(4)16-19)35-27-9-7-25(37-27)26-8-10-28(38-26)36(34-23(5)17-20(2)18-24(34)6)30-12-14-32(40-30)41-31-13-11-29(35)39-31/h7-18,37-38H,1-6H3/b35-29+,36-30+.
What are the key properties of 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene?
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene has a molecular weight of 552.75 g/mol, XLogP of 9.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene is sourced from PubChem (CID 102221559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).