2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene

C36H24S2 — CID 58411173

IUPAC2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
SMILESCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(C)s7)ccc6c5ccc43)c2)s1
InChIInChI=1S/C36H24S2/c1-21-3-17-35(37-21)25-7-9-27-23(19-25)5-11-31-29(27)13-15-34-32-12-6-24-20-26(36-18-4-22(2)38-36)8-10-28(24)30(32)14-16-33(31)34/h3-20H,1-2H3
InChIKeyUZJSDALBXFCXCJ-UHFFFAOYSA-N
MW520.72 g/mol
LogP11.53
Rot. Bonds2

About 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene

2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene (PubChem CID 58411173) has the molecular formula C36H24S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene.

Molecular Properties

Compound Name2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
PubChem CID58411173
Molecular FormulaC36H24S2
Molecular Weight520.72 g/mol
Exact Mass520.13
IUPAC Name2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
SMILESCc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(C)s7)ccc6c5ccc43)c2)s1
InChIInChI=1S/C36H24S2/c1-21-3-17-35(37-21)25-7-9-27-23(19-25)5-11-31-29(27)13-15-34-32-12-6-24-20-26(36-18-4-22(2)38-36)8-10-28(24)30(32)14-16-33(31)34/h3-20H,1-2H3
InChIKeyUZJSDALBXFCXCJ-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene with MolForge

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Related Compounds

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CID 166336510
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CID 126614109
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270
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CID 58426560
2-(5-methylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
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2-(4-chlorophenyl)-5-methylthiophene
CID 13356220
6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 122645046
2-(20-thiophen-2-yl-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl)thiophene
CID 58411506
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CID 91463281
[2-methyl-5-(5-methylthiophen-2-yl)phenyl]methanol
CID 19261309
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CID 76573319

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene?
The IUPAC name of 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene (CID 58411173) is 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene.
What is the SMILES notation for 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene?
The canonical SMILES for 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene is Cc1ccc(-c2ccc3c(ccc4c3ccc3c5ccc6cc(-c7ccc(C)s7)ccc6c5ccc43)c2)s1.
What is the InChIKey of 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene?
The InChIKey is UZJSDALBXFCXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24S2/c1-21-3-17-35(37-21)25-7-9-27-23(19-25)5-11-31-29(27)13-15-34-32-12-6-24-20-26(36-18-4-22(2)38-36)8-10-28(24)30(32)14-16-33(31)34/h3-20H,1-2H3.
What are the key properties of 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene?
2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene has a molecular weight of 520.72 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene is sourced from PubChem (CID 58411173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).