5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane

C59H88N2S4 — CID 145347032

IUPAC5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane
SMILESCC.CC.CC.CC.CC.CCC.CCC.CCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(C)s3)c3cc(N(C)C)cc4c(-c5ccc(N(C)C)s5)c(-c5ccc(CC)s5)c(c1)c2c34
InChIInChI=1S/C43H42N2S4.2C3H8.5C2H6/c1-9-25-20-29-38-30(21-25)41(35-17-14-28(11-3)48-35)43(36-18-19-37(49-36)45(7)8)32-23-26(44(5)6)22-31(39(32)38)42(33-15-12-24(4)46-33)40(29)34-16-13-27(10-2)47-34;2*1-3-2;5*1-2/h12-23H,9-11H2,1-8H3;2*3H2,1-2H3;5*1-2H3
InChIKeyXGAILUURYMDDLS-UHFFFAOYSA-N
MW953.63 g/mol
LogP21.59
Rot. Bonds9

About 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane

5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane (PubChem CID 145347032) has the molecular formula C59H88N2S4 and a molecular weight of 953.63 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane.

Molecular Properties

Compound Name5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane
PubChem CID145347032
Molecular FormulaC59H88N2S4
Molecular Weight953.63 g/mol
Exact Mass952.58
IUPAC Name5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane
SMILESCC.CC.CC.CC.CC.CCC.CCC.CCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(C)s3)c3cc(N(C)C)cc4c(-c5ccc(N(C)C)s5)c(-c5ccc(CC)s5)c(c1)c2c34
InChIInChI=1S/C43H42N2S4.2C3H8.5C2H6/c1-9-25-20-29-38-30(21-25)41(35-17-14-28(11-3)48-35)43(36-18-19-37(49-36)45(7)8)32-23-26(44(5)6)22-31(39(32)38)42(33-15-12-24(4)46-33)40(29)34-16-13-27(10-2)47-34;2*1-3-2;5*1-2/h12-23H,9-11H2,1-8H3;2*3H2,1-2H3;5*1-2H3
InChIKeyXGAILUURYMDDLS-UHFFFAOYSA-N
XLogP21.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.63
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane with MolForge

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Related Compounds

2-ethyl-5-[2-ethyl-5,10-bis(5-ethylthiophen-2-yl)-7-methyl-9-[5-(2-methylbutan-2-yl)thiophen-2-yl]pyren-4-yl]thiophene
CID 145347045
acetylene;ethane;2-ethyl-5-methylthiophene
CID 143080420
2,6-dibromo-4-[5-(bromomethyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiole
CID 122370041
4-chloro-N,N-dimethyl-2-(5-methylthiophen-2-yl)quinazolin-6-amine
CID 114591367
4-(5-ethylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 169075394
[4,8-bis(5-ethylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane
CID 177425963
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
8-(5-tert-butylthiophen-2-yl)-2-ethyl-4-(5-ethylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiole
CID 145347015
2,5-diethylthiophene
CID 521294
[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 54194493
2-ethyl-5-methylthiophene;formic acid
CID 143679762
2-ethyl-4-(5-methylthiophen-2-yl)aniline
CID 67522435

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane?
The IUPAC name of 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane (CID 145347032) is 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane.
What is the SMILES notation for 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane?
The canonical SMILES for 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane is CC.CC.CC.CC.CC.CCC.CCC.CCc1cc2c(-c3ccc(CC)s3)c(-c3ccc(C)s3)c3cc(N(C)C)cc4c(-c5ccc(N(C)C)s5)c(-c5ccc(CC)s5)c(c1)c2c34.
What is the InChIKey of 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane?
The InChIKey is XGAILUURYMDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2S4.2C3H8.5C2H6/c1-9-25-20-29-38-30(21-25)41(35-17-14-28(11-3)48-35)43(36-18-19-37(49-36)45(7)8)32-23-26(44(5)6)22-31(39(32)38)42(33-15-12-24(4)46-33)40(29)34-16-13-27(10-2)47-34;2*1-3-2;5*1-2/h12-23H,9-11H2,1-8H3;2*3H2,1-2H3;5*1-2H3.
What are the key properties of 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane?
5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane has a molecular weight of 953.63 g/mol, XLogP of 21.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)-7-ethyl-5,9-bis(5-ethylthiophen-2-yl)-10-(5-methylthiophen-2-yl)pyren-4-yl]-N,N-dimethylthiophen-2-amine;ethane;propane is sourced from PubChem (CID 145347032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).