2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane

C120H166N2OS — CID 157262427

IUPAC2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/2C16H14.2C14H13N.2C12H12.C6H8O.C6H8S.12C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-3-5-11-6-4-10(2)8-12(11)7-9;2*1-5-3-4-6(2)7-5;12*1-2/h2*3-10H,1-2H3;2*3-9H,1-2H3;2*3-8H,1-2H3;2*3-4H,1-2H3;12*1-2H3
InChIKeyAXPPKSKIBSNLPZ-UHFFFAOYSA-N
MW1684.73 g/mol
LogP39.99
Rot. Bonds

About 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane

2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane (PubChem CID 157262427) has the molecular formula C120H166N2OS and a molecular weight of 1684.73 g/mol. Its IUPAC name is 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane.

Molecular Properties

Compound Name2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane
PubChem CID157262427
Molecular FormulaC120H166N2OS
Molecular Weight1684.73 g/mol
Exact Mass1683.27
IUPAC Name2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccc(C)cc2c1
InChIInChI=1S/2C16H14.2C14H13N.2C12H12.C6H8O.C6H8S.12C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-3-5-11-6-4-10(2)8-12(11)7-9;2*1-5-3-4-6(2)7-5;12*1-2/h2*3-10H,1-2H3;2*3-9H,1-2H3;2*3-8H,1-2H3;2*3-4H,1-2H3;12*1-2H3
InChIKeyAXPPKSKIBSNLPZ-UHFFFAOYSA-N
XLogP39.99
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.73
LogP ≤ 539.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane?
The IUPAC name of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane (CID 157262427) is 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane.
What is the SMILES notation for 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane?
The canonical SMILES for 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c(ccc3cc(C)ccc32)c1.Cc1ccc2c3ccccc3n(C)c2c1.Cc1ccc2cc(C)c3ccccc3c2c1.Cc1ccc2cc(C)ccc2c1.Cc1ccc2ccc(C)cc2c1.
What is the InChIKey of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane?
The InChIKey is AXPPKSKIBSNLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14.2C14H13N.2C12H12.C6H8O.C6H8S.12C2H6/c1-11-3-7-15-13(9-11)5-6-14-10-12(2)4-8-16(14)15;1-11-7-8-13-10-12(2)14-5-3-4-6-15(14)16(13)9-11;1-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15(14)2;1-10-7-8-12-11-5-3-4-6-13(11)15(2)14(12)9-10;1-9-3-5-12-8-10(2)4-6-11(12)7-9;1-9-3-5-11-6-4-10(2)8-12(11)7-9;2*1-5-3-4-6(2)7-5;12*1-2/h2*3-10H,1-2H3;2*3-9H,1-2H3;2*3-8H,1-2H3;2*3-4H,1-2H3;12*1-2H3.
What are the key properties of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane?
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane has a molecular weight of 1684.73 g/mol, XLogP of 39.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,5-dimethylfuran;2,6-dimethylnaphthalene;2,7-dimethylnaphthalene;2,7-dimethylphenanthrene;3,9-dimethylphenanthrene;2,5-dimethylthiophene;ethane is sourced from PubChem (CID 157262427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).