1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline

C187H356N6O5 — CID 158080293

IUPAC1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline
SMILESC1=Cc2ccccc2C1.C1CCCCOCCCC1.C1CCCNCCNCC1.C1CCNCCCCNC1.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)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.O=C1CCCCCCCCC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1
InChIInChI=1S/C10H18O.C10H8.C9H7N.C9H18O.C9H8.2C8H18N2.C8H7N.C8H8O2.C8H6O.20C5H12/c11-10-8-6-4-2-1-3-5-7-9-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-8-10-9-7-5-3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-8-4-3-7-9-5-1;1-2-4-6-10-8-7-9-5-3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;20*1-5(2,3)4/h1-9H2;1-8H;1-7H;1-9H2;1-6H,7H2;2*9-10H,1-8H2;1-6,9H;1-4H,5-6H2;1-6H;20*1-4H3
InChIKeyFMWJGBXKJRADPG-UHFFFAOYSA-N
MW2768.94 g/mol
LogP61.74
Rot. Bonds

About 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline

1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline (PubChem CID 158080293) has the molecular formula C187H356N6O5 and a molecular weight of 2768.94 g/mol. Its IUPAC name is 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline.

Molecular Properties

Compound Name1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline
PubChem CID158080293
Molecular FormulaC187H356N6O5
Molecular Weight2768.94 g/mol
Exact Mass2766.78
IUPAC Name1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline
SMILESC1=Cc2ccccc2C1.C1CCCCOCCCC1.C1CCCNCCNCC1.C1CCNCCCCNC1.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)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.O=C1CCCCCCCCC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1
InChIInChI=1S/C10H18O.C10H8.C9H7N.C9H18O.C9H8.2C8H18N2.C8H7N.C8H8O2.C8H6O.20C5H12/c11-10-8-6-4-2-1-3-5-7-9-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-8-10-9-7-5-3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-8-4-3-7-9-5-1;1-2-4-6-10-8-7-9-5-3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;20*1-5(2,3)4/h1-9H2;1-8H;1-7H;1-9H2;1-6H,7H2;2*9-10H,1-8H2;1-6,9H;1-4H,5-6H2;1-6H;20*1-4H3
InChIKeyFMWJGBXKJRADPG-UHFFFAOYSA-N
XLogP61.74
TPSA134.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms198
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002768.94
LogP ≤ 561.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline?
The IUPAC name of 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline (CID 158080293) is 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline.
What is the SMILES notation for 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline?
The canonical SMILES for 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline is C1=Cc2ccccc2C1.C1CCCCOCCCC1.C1CCCNCCNCC1.C1CCNCCCCNC1.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)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.O=C1CCCCCCCCC1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)OCCO2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline?
The InChIKey is FMWJGBXKJRADPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C10H8.C9H7N.C9H18O.C9H8.2C8H18N2.C8H7N.C8H8O2.C8H6O.20C5H12/c11-10-8-6-4-2-1-3-5-7-9-10;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-6-8-10-9-7-5-3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-6-10-8-4-3-7-9-5-1;1-2-4-6-10-8-7-9-5-3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;20*1-5(2,3)4/h1-9H2;1-8H;1-7H;1-9H2;1-6H,7H2;2*9-10H,1-8H2;1-6,9H;1-4H,5-6H2;1-6H;20*1-4H3.
What are the key properties of 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline?
1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline has a molecular weight of 2768.94 g/mol, XLogP of 61.74, 0 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;cyclodecanone;1,4-diazecane;1,6-diazecane;2,3-dihydro-1,4-benzodioxine;icosakis(2,2-dimethylpropane);1H-indene;1H-indole;naphthalene;oxecane;quinoline is sourced from PubChem (CID 158080293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).