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

C163H277NOS — CID 157245949

IUPACanthracene;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
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)C.c1cc[nH]c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C22H26.C14H10.2C10H8.2C10H20.C6H6.13C5H12.C4H5N.C4H4O.C4H4S.C4H10/c1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;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;2*1-9(2,3)7-8-10(4,5)6;1-2-4-6-5-3-1;13*1-5(2,3)4;3*1-2-4-5-3-1;1-4(2)3/h7-14H,1-6H3;1-10H;2*1-8H;2*7-8H,1-6H3;1-6H;13*1-4H3;1-5H;2*1-4H;4H,1-3H3/b;;;;8-7+;8-7-;;;;;;;;;;;;;;;;;;
InChIKeyAVTONEIQGKLDOU-SLWFJFLSSA-N
MW2299.08 g/mol
LogP57.60
Rot. Bonds

About 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

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 (PubChem CID 157245949) has the molecular formula C163H277NOS and a molecular weight of 2299.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameanthracene;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
PubChem CID157245949
Molecular FormulaC163H277NOS
Molecular Weight2299.08 g/mol
Exact Mass2297.14
IUPAC Nameanthracene;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
SMILESCC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)C.c1cc[nH]c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C22H26.C14H10.2C10H8.2C10H20.C6H6.13C5H12.C4H5N.C4H4O.C4H4S.C4H10/c1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;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;2*1-9(2,3)7-8-10(4,5)6;1-2-4-6-5-3-1;13*1-5(2,3)4;3*1-2-4-5-3-1;1-4(2)3/h7-14H,1-6H3;1-10H;2*1-8H;2*7-8H,1-6H3;1-6H;13*1-4H3;1-5H;2*1-4H;4H,1-3H3/b;;;;8-7+;8-7-;;;;;;;;;;;;;;;;;;
InChIKeyAVTONEIQGKLDOU-SLWFJFLSSA-N
XLogP57.60
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms166
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002299.08
LogP ≤ 557.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

anthracene;benzene;furan;isoquinoline;naphthalene;perylene;phenanthrene;1H-pyrrole;quinoline;quinoxaline;thiophene
CID 157143422
1,4-Dimethylcyclopenta-1,3-diene;2,5-dimethylfuran;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;2,5-dimethylthiophene;ethane;1-methyl-4-(4-methylphenyl)benzene;pyridine;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,2-xylene;1,4-xylene
CID 157393415
Carbanide;ethane;furan;methane;2-methylpyridine;naphthalene;rhenium;rhodium;bis(rutherfordium);thiophene;toluene
CID 157438143
bis(tert-butylcyclohexane);2-tert-butyl-5-methylfuran;2-tert-butyl-5-methyl-1H-pyrrole;2-tert-butyl-5-methylthiophene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;3-tert-butyloxane
CID 157514620
Ethane;furan;pyridine;thiophene;toluene;1,2,3-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 157590119
Benzene;1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;methane;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
CID 157783194
Ethane;furan;methane;naphthalene;pyridine;thiophene;toluene
CID 157856960
Cyclopenta-1,3-diene;ethane;furan;tris(1,2,3,4,5,6-hexamethylbenzene);naphthalene;pyridine;quinoline;thiophene
CID 157896634
1-(5-ethenyl-3,4-dimethyl-1H-pyrrol-2-yl)-N-(methylideneamino)methanimine;1-(5-ethenylfuran-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylnaphthalen-2-yl)-N-(methylideneamino)methanimine;1-(3-ethenylphenyl)-N-(methylideneamino)methanimine;1-(4-ethenylphenyl)-N-(methylideneamino)methanimine;1-[4-(4-ethenylphenyl)phenyl]-N-(methylideneamino)methanimine;1-(5-ethenylthiophen-2-yl)-N-(methylideneamino)methanimine;methane;N-(methylideneamino)-1-(4-prop-1-en-2-ylphenyl)ethanimine
CID 157909436
1-benzofuran;7-tert-butyl-1-benzothiophene;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-1H-indole;2H-chromene;bis(2,2-dimethylpropane)
CID 157935513
benzylbenzene;4-(furan-2-yl)pyridine;1-naphthalen-1-ylnaphthalene;phenoxybenzene;2-phenylethynylbenzene;2-phenylfuran;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
CID 158007994
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)/C=C/C(C)(C)C.CC(C)(C)/C=C\C(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c2ccccc2c(C(C)(C)C)c2ccccc12.CC(C)C.c1cc[nH]c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccoc1.c1ccsc1.
What is the InChIKey of 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?
The InChIKey is AVTONEIQGKLDOU-SLWFJFLSSA-N. The full InChI is InChI=1S/C22H26.C14H10.2C10H8.2C10H20.C6H6.13C5H12.C4H5N.C4H4O.C4H4S.C4H10/c1-21(2,3)19-15-11-7-9-13-17(15)20(22(4,5)6)18-14-10-8-12-16(18)19;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;2*1-9(2,3)7-8-10(4,5)6;1-2-4-6-5-3-1;13*1-5(2,3)4;3*1-2-4-5-3-1;1-4(2)3/h7-14H,1-6H3;1-10H;2*1-8H;2*7-8H,1-6H3;1-6H;13*1-4H3;1-5H;2*1-4H;4H,1-3H3/b;;;;8-7+;8-7-;;;;;;;;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2299.08 g/mol, XLogP of 57.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157245949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).