benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene

C153H128O4 — CID 158530675

IUPACbenzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene
SMILESC.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.O=C1CC(=O)c2ccccc21.O=C1CC(=O)c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C14H10.4C13H12.4C13H10.C10H8.2C9H6O2.C6H6.CH4/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;8*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-4-6-5-3-1;/h1-10H;4*1-2,4,6,8-9H,3,5,7H2;4*1-4,6-9H,5H2;1-8H;2*1-4H,5H2;1-6H;1H4
InChIKeyHNIBEIAYOQBGMF-UHFFFAOYSA-N
MW2030.70 g/mol
LogP39.02
Rot. Bonds

About benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene

benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene (PubChem CID 158530675) has the molecular formula C153H128O4 and a molecular weight of 2030.70 g/mol. Its IUPAC name is benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene.

Molecular Properties

Compound Namebenzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene
PubChem CID158530675
Molecular FormulaC153H128O4
Molecular Weight2030.70 g/mol
Exact Mass2028.98
IUPAC Namebenzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene
SMILESC.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.O=C1CC(=O)c2ccccc21.O=C1CC(=O)c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C14H10.4C13H12.4C13H10.C10H8.2C9H6O2.C6H6.CH4/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;8*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-4-6-5-3-1;/h1-10H;4*1-2,4,6,8-9H,3,5,7H2;4*1-4,6-9H,5H2;1-8H;2*1-4H,5H2;1-6H;1H4
InChIKeyHNIBEIAYOQBGMF-UHFFFAOYSA-N
XLogP39.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms157
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002030.70
LogP ≤ 539.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
2-benzofuran-1,3-dione;1,2,3,4-tetrahydrochrysene
CID 174265222
1,2-dihydrophenanthrene;methane
CID 142233557
1-(1H-inden-4-yl)phenanthrene
CID 174767393
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
1,4-dimethylanthracene-9,10-dione;1,2,3,4-tetrahydrochrysene
CID 174595165
CID 174884926
CID 174884926
CID 175958969
CID 175958969
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
3,4-dihydropyran-2-one;1,2,3,4-tetrahydrochrysene
CID 174554086

Frequently Asked Questions

What is the IUPAC name of benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene?
The IUPAC name of benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene (CID 158530675) is benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene.
What is the SMILES notation for benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene?
The canonical SMILES for benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene is C.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.C1=Cc2c(ccc3ccccc23)C1.O=C1CC(=O)c2ccccc21.O=C1CC(=O)c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)CCC3.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene?
The InChIKey is HNIBEIAYOQBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.4C13H12.4C13H10.C10H8.2C9H6O2.C6H6.CH4/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;8*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-4-6-5-3-1;/h1-10H;4*1-2,4,6,8-9H,3,5,7H2;4*1-4,6-9H,5H2;1-8H;2*1-4H,5H2;1-6H;1H4.
What are the key properties of benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene?
benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene has a molecular weight of 2030.70 g/mol, XLogP of 39.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tetrakis(3H-cyclopenta[a]naphthalene);tetrakis(2,3-dihydro-1H-cyclopenta[a]naphthalene);bis(indene-1,3-dione);methane;naphthalene;phenanthrene is sourced from PubChem (CID 158530675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).