anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene

C102H79N5OS — CID 157143422

IUPACanthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene
SMILESc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc[nH]c1.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccccc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C20H12.2C14H10.C10H8.2C9H7N.C8H6N2.C6H6.C4H5N.C4H4O.C4H4S/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-7-13-11(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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;2*1-7H;1-6H;1-6H;1-5H;2*1-4H
InChIKeyAKLAVHGDMJDMCI-UHFFFAOYSA-N
MW1422.86 g/mol
LogP28.39
Rot. Bonds

About anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene

anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene (PubChem CID 157143422) has the molecular formula C102H79N5OS and a molecular weight of 1422.86 g/mol. Its IUPAC name is anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene.

Molecular Properties

Compound Nameanthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene
PubChem CID157143422
Molecular FormulaC102H79N5OS
Molecular Weight1422.86 g/mol
Exact Mass1421.60
IUPAC Nameanthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene
SMILESc1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc[nH]c1.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccccc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C20H12.2C14H10.C10H8.2C9H7N.C8H6N2.C6H6.C4H5N.C4H4O.C4H4S/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-7-13-11(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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;2*1-7H;1-6H;1-6H;1-5H;2*1-4H
InChIKeyAKLAVHGDMJDMCI-UHFFFAOYSA-N
XLogP28.39
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001422.86
LogP ≤ 528.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Carbanide;ethane;furan;isoquinoline;1-methylimidazole;pyridine;quinoline;thiophene;hexakis(yttrium)
CID 157201939
anthracene;benzene;9,10-ditert-butylanthracene;tridecakis(2,2-dimethylpropane);furan;2-methylpropane;naphthalene;1H-pyrrole;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene;thiophene
CID 157245949
Benzene;bis(1,1'-biphenyl);2,5-dimethylpyrimidine;ethane;furan;naphthalene;phenanthrene;pyrazine;pyridine;quinoline;thiophene
CID 157255639
anthracene;benzene;2-benzothiophene;2,3-dihydrothieno[3,4-b][1,4]dioxine;furan;1H-indene;naphthalene;phenanthrene;pyridine;quinoline;quinoxaline;selenophene;1,3-thiazole;thiophene
CID 157443293
2,5-dimethylfuran;2,6-dimethylpyrazine;2,6-dimethylpyridine;2,5-dimethyl-1H-pyrrole;2,7-dimethylquinoline;2,5-dimethylthiophene
CID 157621630
1-benzofuran;1-benzothiophene;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indole;isoquinoline;nonakis(2-methylpropane);quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157734836
Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 157783194
Methylcyclohexane;methylcyclopentane;2-methylfuran;1-methylnaphthalene;2-methylnaphthalene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;2-methyl-5-phenylthiophene;2-methylpyridine;3-methylpyridine;4-methylpyridine;7-methylquinoline;toluene;1,3,5-trimethylbenzene;1,3-xylene;1,4-xylene
CID 157850450
benzene;1-benzofuran;1-benzothiophene;2,3-dihydro-1H-indene;1,2-dihydronaphthalene;1H-indene;1H-indole;isoquinoline;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;thiophene
CID 157860752
Cyclopenta-1,3-diene;ethane;furan;tris(1,2,3,4,5,6-hexamethylbenzene);naphthalene;pyridine;quinoline;thiophene
CID 157896634
3,7-dimethylacenaphthylene;2,6-dimethylacridine;2,6-dimethylanthracene;2,7-dimethyl-9H-fluorene;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,8-dimethyl-1,10-phenanthroline;2,7-dimethylphenazine;2,7-dimethylpyrene;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;2,7-dimethyltriphenylene;1-methyl-4-[(E)-prop-1-enyl]benzene;1-methyl-4-prop-1-ynylbenzene;1,4-xylene
CID 158011677
Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 158012305

Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene?
The IUPAC name of anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene (CID 157143422) is anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene.
What is the SMILES notation for anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene?
The canonical SMILES for anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene is c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc[nH]c1.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccccc1.c1ccoc1.c1ccsc1.
What is the InChIKey of anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene?
The InChIKey is AKLAVHGDMJDMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.2C14H10.C10H8.2C9H7N.C8H6N2.C6H6.C4H5N.C4H4O.C4H4S/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3-7-13-11(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;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-6-5-3-1;3*1-2-4-5-3-1/h1-12H;2*1-10H;1-8H;2*1-7H;1-6H;1-6H;1-5H;2*1-4H.
What are the key properties of anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene?
anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene has a molecular weight of 1422.86 g/mol, XLogP of 28.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene is sourced from PubChem (CID 157143422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).