1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene

C75H136N2O2 — CID 159921098

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene
SMILESC1CCC2CCCCC2C1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.O=c1[nH][nH]c(=O)c2ccccc12.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1
InChIInChI=1S/C10H18.C10H12.C10H8.C8H6N2O2.C7H8.C6H12.12C2H6/c3*1-2-6-10-8-4-3-7-9(10)5-1;11-7-5-3-1-2-4-6(5)8(12)10-9-7;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;12*1-2/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,(H,9,11)(H,10,12);2-6H,1H3;1-6H2;12*1-2H3
InChIKeyNYKBPWXZQLBHFO-UHFFFAOYSA-N
MW1097.92 g/mol
LogP25.64
Rot. Bonds

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene (PubChem CID 159921098) has the molecular formula C75H136N2O2 and a molecular weight of 1097.92 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene
PubChem CID159921098
Molecular FormulaC75H136N2O2
Molecular Weight1097.92 g/mol
Exact Mass1097.06
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene
SMILESC1CCC2CCCCC2C1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.O=c1[nH][nH]c(=O)c2ccccc12.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1
InChIInChI=1S/C10H18.C10H12.C10H8.C8H6N2O2.C7H8.C6H12.12C2H6/c3*1-2-6-10-8-4-3-7-9(10)5-1;11-7-5-3-1-2-4-6(5)8(12)10-9-7;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;12*1-2/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,(H,9,11)(H,10,12);2-6H,1H3;1-6H2;12*1-2H3
InChIKeyNYKBPWXZQLBHFO-UHFFFAOYSA-N
XLogP25.64
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001097.92
LogP ≤ 525.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene with MolForge

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Related Compounds

1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
CID 166550494
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bis(cyclohexa-1,3-diene);cyclohexane;cyclohexene;cyclopentane;2,3-dihydro-1H-indene;ethane;1H-indene;methane;naphthalene;bis(1,2,3,4-tetrahydronaphthalene)
CID 158482198
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;bis(cyclohexa-1,3-diene);cyclohexane;cyclohexene;cyclopentane;2,3-dihydro-1H-indene;ethane;1H-indene;methane;naphthalene;bis(1,2,3,4-tetrahydronaphthalene)
CID 158825040
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,7,7a-hexahydro-1H-indene;4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,4,4a,5,8,8a-octahydronaphthalene;2,3-dihydro-1H-indene;2,3,4,5,6,7-hexahydro-1H-indene;2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene;1,2,3,4,5,6,7,8-octahydronaphthalene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene
CID 158308483
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 143018675
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
cyclododecanone;toluene
CID 158013409
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;naphthalene
CID 159909847
4-cyclohexylcyclohexan-1-ol;toluene;hydrate
CID 142076713
ethane;2-(methylamino)cyclohexan-1-one;toluene
CID 156803388
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;anthracene;benzene;cycloheptane;cyclohexane;cyclopentane;9H-fluorene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 158210787
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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene (CID 159921098) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene is C1CCC2CCCCC2C1.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.O=c1[nH][nH]c(=O)c2ccccc12.c1ccc2c(c1)CCCC2.c1ccc2ccccc2c1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene?
The InChIKey is NYKBPWXZQLBHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C10H12.C10H8.C8H6N2O2.C7H8.C6H12.12C2H6/c3*1-2-6-10-8-4-3-7-9(10)5-1;11-7-5-3-1-2-4-6(5)8(12)10-9-7;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;12*1-2/h9-10H,1-8H2;1-2,5-6H,3-4,7-8H2;1-8H;1-4H,(H,9,11)(H,10,12);2-6H,1H3;1-6H2;12*1-2H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene has a molecular weight of 1097.92 g/mol, XLogP of 25.64, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclohexane;2,3-dihydrophthalazine-1,4-dione;ethane;naphthalene;1,2,3,4-tetrahydronaphthalene;toluene is sourced from PubChem (CID 159921098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).