benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene

C76H94O4 — CID 159746722

IUPACbenzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene
SMILESC1CCCC1.C1CCCCC1.O=C1CCCC1.O=C1CCCCC1.O=C1CCCc2ccccc21.O=C1CCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H10O.C10H12.C10H8.C9H8O.C9H10.C6H10O.C6H12.C6H6.C5H8O.C5H10/c11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;6-5-3-1-2-4-5;1-2-4-5-3-1/h1-2,4,6H,3,5,7H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-5H2;1-6H2;1-6H;1-4H2;1-5H2
InChIKeyNDDAGPHCVPPOHD-UHFFFAOYSA-N
MW1071.58 g/mol
LogP20.23
Rot. Bonds

About benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene

benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene (PubChem CID 159746722) has the molecular formula C76H94O4 and a molecular weight of 1071.58 g/mol. Its IUPAC name is benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebenzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene
PubChem CID159746722
Molecular FormulaC76H94O4
Molecular Weight1071.58 g/mol
Exact Mass1070.72
IUPAC Namebenzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene
SMILESC1CCCC1.C1CCCCC1.O=C1CCCC1.O=C1CCCCC1.O=C1CCCc2ccccc21.O=C1CCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C10H10O.C10H12.C10H8.C9H8O.C9H10.C6H10O.C6H12.C6H6.C5H8O.C5H10/c11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;6-5-3-1-2-4-5;1-2-4-5-3-1/h1-2,4,6H,3,5,7H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-5H2;1-6H2;1-6H;1-4H2;1-5H2
InChIKeyNDDAGPHCVPPOHD-UHFFFAOYSA-N
XLogP20.23
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.58
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene?
The IUPAC name of benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene (CID 159746722) is benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene is C1CCCC1.C1CCCCC1.O=C1CCCC1.O=C1CCCCC1.O=C1CCCc2ccccc21.O=C1CCc2ccccc21.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene?
The InChIKey is NDDAGPHCVPPOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C10H12.C10H8.C9H8O.C9H10.C6H10O.C6H12.C6H6.C5H8O.C5H10/c11-10-7-3-5-8-4-1-2-6-9(8)10;2*1-2-6-10-8-4-3-7-9(10)5-1;10-9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;7-6-4-2-1-3-5-6;2*1-2-4-6-5-3-1;6-5-3-1-2-4-5;1-2-4-5-3-1/h1-2,4,6H,3,5,7H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,5-6H2;1-2,4-5H,3,6-7H2;1-5H2;1-6H2;1-6H;1-4H2;1-5H2.
What are the key properties of benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene?
benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene has a molecular weight of 1071.58 g/mol, XLogP of 20.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;naphthalene;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 159746722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).