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

C38H28N2S2 — CID 58339846

IUPAC8,21-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
SMILESCc1ccc(-n2c3cc4c5sc6cc(C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)ccc4c32)cc1
InChIInChI=1S/C38H28N2S2/c1-21-5-11-25(12-6-21)39-31-19-30-32(20-29(31)37-35(39)27-15-9-23(3)17-33(27)41-37)40(26-13-7-22(2)8-14-26)36-28-16-10-24(4)18-34(28)42-38(30)36/h5-20H,1-4H3
InChIKeyUGSKOMUVHDSEGI-UHFFFAOYSA-N
MW576.79 g/mol
LogP11.54
Rot. Bonds2

About 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-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 (PubChem CID 58339846) has the molecular formula C38H28N2S2 and a molecular weight of 576.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8,21-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
PubChem CID58339846
Molecular FormulaC38H28N2S2
Molecular Weight576.79 g/mol
Exact Mass576.17
IUPAC Name8,21-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
SMILESCc1ccc(-n2c3cc4c5sc6cc(C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)ccc4c32)cc1
InChIInChI=1S/C38H28N2S2/c1-21-5-11-25(12-6-21)39-31-19-30-32(20-29(31)37-35(39)27-15-9-23(3)17-33(27)41-37)40(26-13-7-22(2)8-14-26)36-28-16-10-24(4)18-34(28)42-38(30)36/h5-20H,1-4H3
InChIKeyUGSKOMUVHDSEGI-UHFFFAOYSA-N
XLogP11.54
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
11-(4-Hexylphenyl)-9,19-dithia-11-azapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 44224950
9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054
10,26-Difluoro-29-(4-methylphenyl)-5,13,16,21,32-pentathia-29-azanonacyclo[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 58339838
8,22-Difluoro-17-(4-methylphenyl)-3,11,14,25,28-pentathia-17-azaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5(10),6,8,16(27),18(26),19(24),20,22-undecaene
CID 58339893
10,26-Difluoro-13,29-bis(4-methylphenyl)-5,16,21,32-tetrathia-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
CID 58339983
10,26-Difluoro-5,21-bis(4-methylphenyl)-13,16,29,32-tetrathia-5,21-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
CID 58340096
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
CID 66585231
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-fluorophenyl)-9-phenylcarbazol-3-amine
CID 68016359
9-(8-Carbazol-9-yldibenzothiophen-2-yl)-1-fluorocarbazole
CID 68267061
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58339846) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c3cc4c5sc6cc(C)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)ccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is UGSKOMUVHDSEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S2/c1-21-5-11-25(12-6-21)39-31-19-30-32(20-29(31)37-35(39)27-15-9-23(3)17-33(27)41-37)40(26-13-7-22(2)8-14-26)36-28-16-10-24(4)18-34(28)42-38(30)36/h5-20H,1-4H3.
What are the key properties of 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-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 has a molecular weight of 576.79 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58339846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).