6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene

C40H30N2S2 — CID 46846032

IUPAC6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2s4)C=C3)cc1
InChIInChI=1S/C40H30N2S2/c1-24-4-10-27(11-5-24)38-31-17-16-30(41-31)34-20-21-35(43-34)39(28-12-6-25(2)7-13-28)32-18-19-33(42-32)40(37-23-22-36(38)44-37)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b34-30-,38-31-,38-36-,39-32-,39-35-,40-33-,40-37-
InChIKeyFDGOLGHXGKLWTO-KLDJULDBSA-N
MW602.83 g/mol
LogP12.09
Rot. Bonds3

About 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene

6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene (PubChem CID 46846032) has the molecular formula C40H30N2S2 and a molecular weight of 602.83 g/mol. Its IUPAC name is 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene.

Molecular Properties

Compound Name6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
PubChem CID46846032
Molecular FormulaC40H30N2S2
Molecular Weight602.83 g/mol
Exact Mass602.19
IUPAC Name6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2s4)C=C3)cc1
InChIInChI=1S/C40H30N2S2/c1-24-4-10-27(11-5-24)38-31-17-16-30(41-31)34-20-21-35(43-34)39(28-12-6-25(2)7-13-28)32-18-19-33(42-32)40(37-23-22-36(38)44-37)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b34-30-,38-31-,38-36-,39-32-,39-35-,40-33-,40-37-
InChIKeyFDGOLGHXGKLWTO-KLDJULDBSA-N
XLogP12.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 512.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene with MolForge

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 135936904
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
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
2,12-dimethyl-7,17-diphenyl-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;ethane;molecular hydrogen
CID 142937031
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156

Frequently Asked Questions

What is the IUPAC name of 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene?
The IUPAC name of 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene (CID 46846032) is 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene.
What is the SMILES notation for 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene?
The canonical SMILES for 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc(s4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc2s4)C=C3)cc1.
What is the InChIKey of 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene?
The InChIKey is FDGOLGHXGKLWTO-KLDJULDBSA-N. The full InChI is InChI=1S/C40H30N2S2/c1-24-4-10-27(11-5-24)38-31-17-16-30(41-31)34-20-21-35(43-34)39(28-12-6-25(2)7-13-28)32-18-19-33(42-32)40(37-23-22-36(38)44-37)29-14-8-26(3)9-15-29/h4-23,41H,1-3H3/b34-30-,38-31-,38-36-,39-32-,39-35-,40-33-,40-37-.
What are the key properties of 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene?
6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene has a molecular weight of 602.83 g/mol, XLogP of 12.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,16-tris(4-methylphenyl)-20,22-dithia-21,23-diazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene is sourced from PubChem (CID 46846032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).