13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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

C46H32N2S4 — CID 58339850

IUPAC13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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(-c7ccc(C)s7)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc(C)s5)ccc4c32)cc1
InChIInChI=1S/C46H32N2S4/c1-25-5-13-31(14-6-25)47-37-23-36-38(24-35(37)45-43(47)33-17-11-29(21-41(33)51-45)39-19-9-27(3)49-39)48(32-15-7-26(2)8-16-32)44-34-18-12-30(22-42(34)52-46(36)44)40-20-10-28(4)50-40/h5-24H,1-4H3
InChIKeyOFJIDGMYBRSIDO-UHFFFAOYSA-N
MW741.04 g/mol
LogP15.00
Rot. Bonds4

About 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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

13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 58339850) has the molecular formula C46H32N2S4 and a molecular weight of 741.04 g/mol. Its IUPAC name is 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 Name13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 CID58339850
Molecular FormulaC46H32N2S4
Molecular Weight741.04 g/mol
Exact Mass740.14
IUPAC Name13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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(-c7ccc(C)s7)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc(C)s5)ccc4c32)cc1
InChIInChI=1S/C46H32N2S4/c1-25-5-13-31(14-6-25)47-37-23-36-38(24-35(37)45-43(47)33-17-11-29(21-41(33)51-45)39-19-9-27(3)49-39)48(32-15-7-26(2)8-16-32)44-34-18-12-30(22-42(34)52-46(36)44)40-20-10-28(4)50-40/h5-24H,1-4H3
InChIKeyOFJIDGMYBRSIDO-UHFFFAOYSA-N
XLogP15.00
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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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Frequently Asked Questions

What is the IUPAC name of 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 58339850) is 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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(-c7ccc(C)s7)ccc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc(C)s5)ccc4c32)cc1.
What is the InChIKey of 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 OFJIDGMYBRSIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S4/c1-25-5-13-31(14-6-25)47-37-23-36-38(24-35(37)45-43(47)33-17-11-29(21-41(33)51-45)39-19-9-27(3)49-39)48(32-15-7-26(2)8-16-32)44-34-18-12-30(22-42(34)52-46(36)44)40-20-10-28(4)50-40/h5-24H,1-4H3.
What are the key properties of 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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?
13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 741.04 g/mol, XLogP of 15.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-bis(4-methylphenyl)-8,21-bis(5-methylthiophen-2-yl)-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 58339850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).