benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene

C116H105N5O5S — CID 159532382

IUPACbenzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2CC1.C1=Cc2ccccc2OC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H12.C10H10.C10H8.2C9H7N.C9H10O.C9H8O.C8H7N.C8H8O.C8H6O.C8H6S.C7H5NO.C6H6.C5H5N/c3*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;2*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1/h1-2,5-6H,3-4,7-8H2;1-3,5-7H,4,8H2;1-8H;2*1-7H;1-2,4,6H,3,5,7H2;1-6H,7H2;1-6,9H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H
InChIKeyMDDXEEYACBAMKF-UHFFFAOYSA-N
MW1681.21 g/mol
LogP30.34
Rot. Bonds

About benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene

benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene (PubChem CID 159532382) has the molecular formula C116H105N5O5S and a molecular weight of 1681.21 g/mol. Its IUPAC name is benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebenzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
PubChem CID159532382
Molecular FormulaC116H105N5O5S
Molecular Weight1681.21 g/mol
Exact Mass1679.78
IUPAC Namebenzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2CC1.C1=Cc2ccccc2OC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C10H12.C10H10.C10H8.2C9H7N.C9H10O.C9H8O.C8H7N.C8H8O.C8H6O.C8H6S.C7H5NO.C6H6.C5H5N/c3*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;2*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1/h1-2,5-6H,3-4,7-8H2;1-3,5-7H,4,8H2;1-8H;2*1-7H;1-2,4,6H,3,5,7H2;1-6H,7H2;1-6,9H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H
InChIKeyMDDXEEYACBAMKF-UHFFFAOYSA-N
XLogP30.34
TPSA121.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001681.21
LogP ≤ 530.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene (CID 159532382) is benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene is C1=Cc2ccccc2CC1.C1=Cc2ccccc2OC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
The InChIKey is MDDXEEYACBAMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C10H10.C10H8.2C9H7N.C9H10O.C9H8O.C8H7N.C8H8O.C8H6O.C8H6S.C7H5NO.C6H6.C5H5N/c3*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;2*1-2-6-9-8(4-1)5-3-7-10-9;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5-3-1/h1-2,5-6H,3-4,7-8H2;1-3,5-7H,4,8H2;1-8H;2*1-7H;1-2,4,6H,3,5,7H2;1-6H,7H2;1-6,9H;1-4H,5-6H2;2*1-6H;1-5H;1-6H;1-5H.
What are the key properties of benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene?
benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1681.21 g/mol, XLogP of 30.34, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-benzofuran;1-benzothiophene;1,3-benzoxazole;2H-chromene;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;1,2-dihydronaphthalene;1H-indole;isoquinoline;naphthalene;pyridine;quinoline;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159532382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).