1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine

C56H58N6O — CID 175076510

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine
SMILESC1CCC2CCCCC2C1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1cnnnn1
InChIInChI=1S/C10H18.C10H8.C9H7N.C9H10.C8H7N.C8H6O.C2H2N4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1/h9-10H,1-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;1-6,9H;1-6H;1-2H
InChIKeyAGGOGDLEDCGIAX-UHFFFAOYSA-N
MW831.12 g/mol
LogP14.48
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine (PubChem CID 175076510) has the molecular formula C56H58N6O and a molecular weight of 831.12 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine
PubChem CID175076510
Molecular FormulaC56H58N6O
Molecular Weight831.12 g/mol
Exact Mass830.47
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine
SMILESC1CCC2CCCCC2C1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1cnnnn1
InChIInChI=1S/C10H18.C10H8.C9H7N.C9H10.C8H7N.C8H6O.C2H2N4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1/h9-10H,1-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;1-6,9H;1-6H;1-2H
InChIKeyAGGOGDLEDCGIAX-UHFFFAOYSA-N
XLogP14.48
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.12
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine (CID 175076510) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine is C1CCC2CCCCC2C1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1cnnnn1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine?
The InChIKey is AGGOGDLEDCGIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C10H8.C9H7N.C9H10.C8H7N.C8H6O.C2H2N4/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-6-5-3-1/h9-10H,1-8H2;1-8H;1-7H;1-2,4-5H,3,6-7H2;1-6,9H;1-6H;1-2H.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine has a molecular weight of 831.12 g/mol, XLogP of 14.48, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-benzofuran;2,3-dihydro-1H-indene;1H-indole;naphthalene;quinoline;tetrazine is sourced from PubChem (CID 175076510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).