benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

C142H187N5O4S — CID 159236063

IUPACbenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H12.2C10H8.C9H11N.C9H7N.C9H10.2C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6.C4H10.12C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4(2)3;12*1-2/h1-8H,9H2;1-2,5-6H,3-4,7-8H2;2*1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-2,4-5H,3,6-7H2;1-4,6H,5H2;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-6H;4H,1-3H3;12*1-2H3
InChIKeyKTMGYWUJPIFUNA-UHFFFAOYSA-N
MW2060.16 g/mol
LogP42.90
Rot. Bonds

About benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline

benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (PubChem CID 159236063) has the molecular formula C142H187N5O4S and a molecular weight of 2060.16 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
PubChem CID159236063
Molecular FormulaC142H187N5O4S
Molecular Weight2060.16 g/mol
Exact Mass2058.43
IUPAC Namebenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
SMILESC1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H12.2C10H8.C9H11N.C9H7N.C9H10.2C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6.C4H10.12C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4(2)3;12*1-2/h1-8H,9H2;1-2,5-6H,3-4,7-8H2;2*1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-2,4-5H,3,6-7H2;1-4,6H,5H2;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-6H;4H,1-3H3;12*1-2H3
InChIKeyKTMGYWUJPIFUNA-UHFFFAOYSA-N
XLogP42.90
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002060.16
LogP ≤ 542.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline (CID 159236063) is benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is C1=Nc2ccccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccccc1.
What is the InChIKey of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
The InChIKey is KTMGYWUJPIFUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H12.2C10H8.C9H11N.C9H7N.C9H10.2C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6.C4H10.12C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;3*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4(2)3;12*1-2/h1-8H,9H2;1-2,5-6H,3-4,7-8H2;2*1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-2,4-5H,3,6-7H2;1-4,6H,5H2;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-6H;4H,1-3H3;12*1-2H3.
What are the key properties of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline?
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline has a molecular weight of 2060.16 g/mol, XLogP of 42.90, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159236063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).