bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene

C85H108 — CID 159244193

IUPACbicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene
SMILESCc1ccccc1C.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCCC2.c1ccc2c(c1)CCCCCC2.c1ccc2c(c1)CCCCCCC2.c1ccc2c(c1)CCCCCCCC2
InChIInChI=1S/C14H20.C13H18.C12H16.C11H14.C10H12.C9H10.C8H8.C8H10/c1-2-4-6-10-14-12-8-7-11-13(14)9-5-3-1;1-2-4-8-12-10-6-7-11-13(12)9-5-3-1;1-2-4-8-12-10-6-5-9-11(12)7-3-1;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;1-7-5-3-4-6-8(7)2/h7-8,11-12H,1-6,9-10H2;6-7,10-11H,1-5,8-9H2;5-6,9-10H,1-4,7-8H2;4-5,8-9H,1-3,6-7H2;1-2,5-6H,3-4,7-8H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;3-6H,1-2H3
InChIKeyKULWWQOKPRLEEH-UHFFFAOYSA-N
MW1129.80 g/mol
LogP22.99
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene

bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene (PubChem CID 159244193) has the molecular formula C85H108 and a molecular weight of 1129.80 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene
PubChem CID159244193
Molecular FormulaC85H108
Molecular Weight1129.80 g/mol
Exact Mass1128.85
IUPAC Namebicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene
SMILESCc1ccccc1C.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCCC2.c1ccc2c(c1)CCCCCC2.c1ccc2c(c1)CCCCCCC2.c1ccc2c(c1)CCCCCCCC2
InChIInChI=1S/C14H20.C13H18.C12H16.C11H14.C10H12.C9H10.C8H8.C8H10/c1-2-4-6-10-14-12-8-7-11-13(14)9-5-3-1;1-2-4-8-12-10-6-7-11-13(12)9-5-3-1;1-2-4-8-12-10-6-5-9-11(12)7-3-1;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;1-7-5-3-4-6-8(7)2/h7-8,11-12H,1-6,9-10H2;6-7,10-11H,1-5,8-9H2;5-6,9-10H,1-4,7-8H2;4-5,8-9H,1-3,6-7H2;1-2,5-6H,3-4,7-8H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;3-6H,1-2H3
InChIKeyKULWWQOKPRLEEH-UHFFFAOYSA-N
XLogP22.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.80
LogP ≤ 522.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene (CID 159244193) is bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene is Cc1ccccc1C.c1ccc2c(c1)CC2.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.c1ccc2c(c1)CCCCC2.c1ccc2c(c1)CCCCCC2.c1ccc2c(c1)CCCCCCC2.c1ccc2c(c1)CCCCCCCC2.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene?
The InChIKey is KULWWQOKPRLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20.C13H18.C12H16.C11H14.C10H12.C9H10.C8H8.C8H10/c1-2-4-6-10-14-12-8-7-11-13(14)9-5-3-1;1-2-4-8-12-10-6-7-11-13(12)9-5-3-1;1-2-4-8-12-10-6-5-9-11(12)7-3-1;1-2-6-10-8-4-5-9-11(10)7-3-1;1-2-6-10-8-4-3-7-9(10)5-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-6-5-7(8)3-1;1-7-5-3-4-6-8(7)2/h7-8,11-12H,1-6,9-10H2;6-7,10-11H,1-5,8-9H2;5-6,9-10H,1-4,7-8H2;4-5,8-9H,1-3,6-7H2;1-2,5-6H,3-4,7-8H2;1-2,4-5H,3,6-7H2;1-4H,5-6H2;3-6H,1-2H3.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene?
bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene has a molecular weight of 1129.80 g/mol, XLogP of 22.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-triene;2,3-dihydro-1H-indene;5,6,7,8,9,10-hexahydrobenzo[8]annulene;6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene;5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene;1,2-xylene is sourced from PubChem (CID 159244193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).