2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane

C62H84N4 — CID 158491264

IUPAC2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c3ccccc3n(C)c2c1
InChIInChI=1S/2C14H13N.2C11H11N.6C2H6/c1-10-7-8-14-12(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;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;6*1-2/h2*3-9H,1-2H3;2*3-7H,1-2H3;6*1-2H3
InChIKeyHISLNMYVJUKDCV-UHFFFAOYSA-N
MW885.38 g/mol
LogP19.14
Rot. Bonds

About 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane

2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane (PubChem CID 158491264) has the molecular formula C62H84N4 and a molecular weight of 885.38 g/mol. Its IUPAC name is 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane.

Molecular Properties

Compound Name2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane
PubChem CID158491264
Molecular FormulaC62H84N4
Molecular Weight885.38 g/mol
Exact Mass884.67
IUPAC Name2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c3ccccc3n(C)c2c1
InChIInChI=1S/2C14H13N.2C11H11N.6C2H6/c1-10-7-8-14-12(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;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;6*1-2/h2*3-9H,1-2H3;2*3-7H,1-2H3;6*1-2H3
InChIKeyHISLNMYVJUKDCV-UHFFFAOYSA-N
XLogP19.14
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.38
LogP ≤ 519.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

16,20-dimethyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 164939565
bis(2,4-dimethylquinazoline);bis(2,4-dimethylquinoline);ethane
CID 163451180
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
9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
CID 135393502
1,3-dimethylisoquinoline;2,4-dimethylquinazoline;2,4-dimethylquinoline;1,3,6-trimethylisoquinoline;1,3,7-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);bis(2,4,6-trimethylpyrimidine);2,4,5-trimethylquinazoline;2,4,6-trimethylquinazoline;2,4,7-trimethylquinazoline;2,4,8-trimethylquinazoline;2,4,6-trimethylquinoline;2,4,6-trimethyl-1,3,5-triazine
CID 161119338
9-methylcarbazole;3-methyl-6,9-diphenylcarbazole;9-methyl-3,6-diphenylcarbazole;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole;3,6,9-trimethylcarbazole
CID 159340323
2,9-dimethylcarbazole;3,9-dimethylcarbazole;2,7-dimethylphenanthrene;2,7-dimethyltriphenylene;ethane;1,8,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
CID 159834197
ethane;bis(9-methylcarbazole)
CID 159710949
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
1,3-dimethylisoquinoline;2,4-dimethylquinoline;3-methylperylene;3,4,5,6-tetramethylpyridazine;2,3,4,6-tetramethylpyridine;1,3,4-trimethylisoquinoline;bis(2,4,6-trimethylpyridine);2,4,6-trimethylpyrimidine
CID 159524624
3,9-dimethyl-6-phenylcarbazole
CID 59499447

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane?
The IUPAC name of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane (CID 158491264) is 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane.
What is the SMILES notation for 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane?
The canonical SMILES for 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane is CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ccccc2n1.Cc1cc2ccccc2c(C)n1.Cc1ccc2c(c1)c1ccccc1n2C.Cc1ccc2c3ccccc3n(C)c2c1.
What is the InChIKey of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane?
The InChIKey is HISLNMYVJUKDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13N.2C11H11N.6C2H6/c1-10-7-8-14-12(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;1-8-7-10-5-3-4-6-11(10)9(2)12-8;1-8-7-9(2)12-11-6-4-3-5-10(8)11;6*1-2/h2*3-9H,1-2H3;2*3-7H,1-2H3;6*1-2H3.
What are the key properties of 2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane?
2,9-dimethylcarbazole;3,9-dimethylcarbazole;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane has a molecular weight of 885.38 g/mol, XLogP of 19.14, 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;1,3-dimethylisoquinoline;2,4-dimethylquinoline;ethane is sourced from PubChem (CID 158491264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).