anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene

C257H349N9O9S5 — CID 161165195

IUPACanthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCOCC1.CN1CCc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1cccc1.O=C1Cc2ccccc2N1.O=c1cc[nH]c2ccccc12.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccccc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C14H10.2C10H8.C9H7NO.C9H11N.2C9H9N.C9H10.C9H8.C8H7NO.C8H7N.C8H8O.C8H6O.C8H8S.2C8H6S.C7H6O2.2C6H6.C5H11NO.C5H7N.C5H6.C4H8O.C4H4O.C4H4S.C3H3NS.25C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;3*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;4*1-2-4-5-3-1;1-2-5-3-4-1;25*1-2/h2*1-10H;2*1-8H;1-6H,(H,10,11);2-5H,6-7H2,1H3;2*2-7H,1H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-4,6H,5H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;2*1-6H;1-4H,5H2;2*1-6H;2-5H2,1H3;2-5H,1H3;1-4H,5H2;1-4H2;2*1-4H;1-3H;25*1-2H3
InChIKeyUQKXZWLTQGBTGG-UHFFFAOYSA-N
MW3869.01 g/mol
LogP78.87
Rot. Bonds

About anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene

anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene (PubChem CID 161165195) has the molecular formula C257H349N9O9S5 and a molecular weight of 3869.01 g/mol. Its IUPAC name is anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene.

Molecular Properties

Compound Nameanthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene
PubChem CID161165195
Molecular FormulaC257H349N9O9S5
Molecular Weight3869.01 g/mol
Exact Mass3865.57
IUPAC Nameanthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCOCC1.CN1CCc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1cccc1.O=C1Cc2ccccc2N1.O=c1cc[nH]c2ccccc12.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccccc1.c1ccoc1.c1ccsc1.c1cscn1
InChIInChI=1S/2C14H10.2C10H8.C9H7NO.C9H11N.2C9H9N.C9H10.C9H8.C8H7NO.C8H7N.C8H8O.C8H6O.C8H8S.2C8H6S.C7H6O2.2C6H6.C5H11NO.C5H7N.C5H6.C4H8O.C4H4O.C4H4S.C3H3NS.25C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;3*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;4*1-2-4-5-3-1;1-2-5-3-4-1;25*1-2/h2*1-10H;2*1-8H;1-6H,(H,10,11);2-5H,6-7H2,1H3;2*2-7H,1H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-4,6H,5H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;2*1-6H;1-4H,5H2;2*1-6H;2-5H2,1H3;2-5H,1H3;1-4H,5H2;1-4H2;2*1-4H;1-3H;25*1-2H3
InChIKeyUQKXZWLTQGBTGG-UHFFFAOYSA-N
XLogP78.87
TPSA180.91 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003869.01
LogP ≤ 578.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene?
The IUPAC name of anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene (CID 161165195) is anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene.
What is the SMILES notation for anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene?
The canonical SMILES for anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene is C1=CCC=C1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCOC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CCOCC1.CN1CCc2ccccc21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.Cn1cccc1.O=C1Cc2ccccc2N1.O=c1cc[nH]c2ccccc12.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccccc1.c1ccoc1.c1ccsc1.c1cscn1.
What is the InChIKey of anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene?
The InChIKey is UQKXZWLTQGBTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10.2C10H8.C9H7NO.C9H11N.2C9H9N.C9H10.C9H8.C8H7NO.C8H7N.C8H8O.C8H6O.C8H8S.2C8H6S.C7H6O2.2C6H6.C5H11NO.C5H7N.C5H6.C4H8O.C4H4O.C4H4S.C3H3NS.25C2H6/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;11-9-5-6-10-8-4-2-1-3-7(8)9;3*1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-5-9-7-3-6-8(9)4-1;10-8-5-6-3-1-2-4-7(6)9-8;6*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1;1-6-2-4-7-5-3-6;1-6-4-2-3-5-6;4*1-2-4-5-3-1;1-2-5-3-4-1;25*1-2/h2*1-10H;2*1-8H;1-6H,(H,10,11);2-5H,6-7H2,1H3;2*2-7H,1H3;1-2,4-5H,3,6-7H2;1-6H,7H2;1-4H,5H2,(H,9,10);1-4,6H,5H2;1-4H,5-6H2;1-6H;1-4H,5-6H2;2*1-6H;1-4H,5H2;2*1-6H;2-5H2,1H3;2-5H,1H3;1-4H,5H2;1-4H2;2*1-4H;1-3H;25*1-2H3.
What are the key properties of anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene?
anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene has a molecular weight of 3869.01 g/mol, XLogP of 78.87, 0 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;1,3-benzodioxole;1-benzofuran;bis(1-benzothiophene);cyclopenta-1,3-diene;2,3-dihydro-1-benzofuran;2,3-dihydro-1-benzothiophene;2,3-dihydro-1H-indene;1,3-dihydroindol-2-one;ethane;furan;1H-indene;3H-indole;1-methyl-2,3-dihydroindole;bis(1-methylindole);4-methylmorpholine;1-methylpyrrole;naphthalene;oxolane;phenanthrene;1H-quinolin-4-one;1,3-thiazole;thiophene is sourced from PubChem (CID 161165195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).