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

C89H106 — CID 158210787

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indene;anthracene;benzene;cycloheptane;cyclohexane;cyclopentane;9H-fluorene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C14H10.C13H10.C10H12.C10H8.C9H16.C9H8.C7H14.C6H12.C6H6.C5H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-10H;1-8H,9H2;1-2,5-6H,3-4,7-8H2;1-8H;8-9H,1-7H2;1-6H,7H2;1-7H2;1-6H2;1-6H;1-5H2
InChIKeyGCAYLQUHFUGVQH-UHFFFAOYSA-N
MW1175.83 g/mol
LogP26.60
Rot. Bonds

About 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

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 (PubChem CID 158210787) has the molecular formula C89H106 and a molecular weight of 1175.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;anthracene;benzene;cycloheptane;cyclohexane;cyclopentane;9H-fluorene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
PubChem CID158210787
Molecular FormulaC89H106
Molecular Weight1175.83 g/mol
Exact Mass1174.83
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indene;anthracene;benzene;cycloheptane;cyclohexane;cyclopentane;9H-fluorene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
SMILESC1=Cc2ccccc2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C14H10.C13H10.C10H12.C10H8.C9H16.C9H8.C7H14.C6H12.C6H6.C5H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-10H;1-8H,9H2;1-2,5-6H,3-4,7-8H2;1-8H;8-9H,1-7H2;1-6H,7H2;1-7H2;1-6H2;1-6H;1-5H2
InChIKeyGCAYLQUHFUGVQH-UHFFFAOYSA-N
XLogP26.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.83
LogP ≤ 526.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

benzene;1H-indene;naphthalene;1,2,3,4-tetrahydronaphthalene
CID 160913528
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
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
11H-benzo[b]fluorene;9H-fluorene;heptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4,6,8,10,12,14,17,19,21,23,25,27-tetradecaene;hexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene;hexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene;1H-indene;pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 160875333
2,3-dihydro-1H-indene;1H-indene;naphthalene
CID 161039487
anthracene;9,10-dihydrophenanthrene;1,5-dihydro-s-indacene;1,2,3,5,6,7-hexahydro-s-indacene;phenanthrene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 159221292
bis(1,2,3,3a,4,4a,5,6,7,7a,8,8a-dodecahydro-s-indacene);bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene);cyclopentane;9H-fluorene
CID 162275077
bicyclo[3.1.0]hexane;bicyclo[2.1.0]pentane;1H-indene;methane
CID 143737924
1,2,3,3a,4,5,6,6a-octahydropentalene;1,2,3,4-tetrahydronaphthalene
CID 166550494
2-(1H-inden-5-yl)-9H-fluorene
CID 145186106
bis(2,3-dihydro-1H-indene);hexakis(2,2-dimethylpropane);tetrakis(1H-indene)
CID 158590082
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=Cc2ccccc2C1.C1CCC2CCCC2C1.C1CCCC1.C1CCCCC1.C1CCCCCC1.c1ccc2c(c1)CCCC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of 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?
The InChIKey is GCAYLQUHFUGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C13H10.C10H12.C10H8.C9H16.C9H8.C7H14.C6H12.C6H6.C5H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-6-7-5-3-1;2*1-2-4-6-5-3-1;1-2-4-5-3-1/h1-10H;1-8H,9H2;1-2,5-6H,3-4,7-8H2;1-8H;8-9H,1-7H2;1-6H,7H2;1-7H2;1-6H2;1-6H;1-5H2.
What are the key properties of 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?
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 has a molecular weight of 1175.83 g/mol, XLogP of 26.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158210787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).