8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

C45H35N3S — CID 58339783

IUPAC8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)n(-c2ccc(C)cc2)c2c3ccc(C)cc3n(-c3ccc(C)cc3)c52)cc1
InChIInChI=1S/C45H35N3S/c1-26-6-14-31(15-7-26)46-38-22-29(4)12-20-34(38)42-43(46)36-25-41-37(24-40(36)47(42)32-16-8-27(2)9-17-32)44-45(49-41)35-21-13-30(5)23-39(35)48(44)33-18-10-28(3)11-19-33/h6-25H,1-5H3
InChIKeyQUWQQDQIFASDOT-UHFFFAOYSA-N
MW649.86 g/mol
LogP12.58
Rot. Bonds3

About 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene

8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (PubChem CID 58339783) has the molecular formula C45H35N3S and a molecular weight of 649.86 g/mol. Its IUPAC name is 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.

Molecular Properties

Compound Name8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
PubChem CID58339783
Molecular FormulaC45H35N3S
Molecular Weight649.86 g/mol
Exact Mass649.26
IUPAC Name8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
SMILESCc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)n(-c2ccc(C)cc2)c2c3ccc(C)cc3n(-c3ccc(C)cc3)c52)cc1
InChIInChI=1S/C45H35N3S/c1-26-6-14-31(15-7-26)46-38-22-29(4)12-20-34(38)42-43(46)36-25-41-37(24-40(36)47(42)32-16-8-27(2)9-17-32)44-45(49-41)35-21-13-30(5)23-39(35)48(44)33-18-10-28(3)11-19-33/h6-25H,1-5H3
InChIKeyQUWQQDQIFASDOT-UHFFFAOYSA-N
XLogP12.58
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.86
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene with MolForge

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Related Compounds

8,21-dimethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene;8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-26-thia-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13,26-bis(4-methylphenyl)-5-oxa-18-thia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 160957299
8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5,13-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene;8,21-dimethyl-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 159523994
9,24-dimethyl-12,27-bis(4-methylphenyl)-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
CID 58340071
10,26-dimethyl-13,29-bis(4-methylphenyl)-16,32-dioxa-5,21-dithia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene;10,26-dimethyl-5,21-bis(4-methylphenyl)-29,29-diphenyl-13,16,32-trithia-5,21-diaza-29-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 159524622
3-dibenzothiophen-4-yl-9-(3-methylphenyl)carbazole;12-(3-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(4-methylphenyl)-[1]benzothiolo[2,3-a]carbazole;11-(4-methylphenyl)-[1]benzothiolo[3,2-b]carbazole
CID 159813733
7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 71182034
10,26-dimethyl-21-(4-methylphenyl)-16,29-dioxa-5,13,32-trithia-21-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene
CID 58339962
9,24-dibromo-27-(4-methylphenyl)-5,8,12,15,20,23,30-heptathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene;9,25-dibromo-14-(4-methylphenyl)-3,6,17,22,30-pentathia-14-azanonacyclo[16.14.0.02,16.04,15.05,13.07,12.020,31.021,29.023,28]dotriaconta-1(18),2(16),4(15),5(13),7(12),8,10,19,21(29),23(28),24,26,31-tridecaene
CID 157280722
2,9-dimethyl-5-[8-methyl-5,11-bis(4-methylphenyl)indolo[3,2-b]carbazol-2-yl]-12-(4-methylphenyl)indolo[3,2-c]carbazole
CID 90195030
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
7,18-diphenyl-15-thia-7,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
CID 118602470
7-(4-methylphenyl)-5-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-b]carbazole
CID 118504699

Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The IUPAC name of 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene (CID 58339783) is 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene.
What is the SMILES notation for 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The canonical SMILES for 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c(cc4c32)n(-c2ccc(C)cc2)c2c3ccc(C)cc3n(-c3ccc(C)cc3)c52)cc1.
What is the InChIKey of 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
The InChIKey is QUWQQDQIFASDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3S/c1-26-6-14-31(15-7-26)46-38-22-29(4)12-20-34(38)42-43(46)36-25-41-37(24-40(36)47(42)32-16-8-27(2)9-17-32)44-45(49-41)35-21-13-30(5)23-39(35)48(44)33-18-10-28(3)11-19-33/h6-25H,1-5H3.
What are the key properties of 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene?
8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene has a molecular weight of 649.86 g/mol, XLogP of 12.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 58339783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).