ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene

C30H36 — CID 144670692

IUPACethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
SMILESC=C.CC.CC.Cc1ccc2ccc3c4c(ccc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/C24H20.2C2H6.C2H4/c1-15-8-9-16-10-11-19-17(21(16)14-15)12-13-20-18-6-4-5-7-22(18)24(2,3)23(19)20;3*1-2/h4-14H,1-3H3;2*1-2H3;1-2H2
InChIKeyLBWRCPPYYFKGTN-UHFFFAOYSA-N
MW396.62 g/mol
LogP9.46
Rot. Bonds

About ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene

ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene (PubChem CID 144670692) has the molecular formula C30H36 and a molecular weight of 396.62 g/mol. Its IUPAC name is ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene.

Molecular Properties

Compound Nameethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
PubChem CID144670692
Molecular FormulaC30H36
Molecular Weight396.62 g/mol
Exact Mass396.28
IUPAC Nameethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene
SMILESC=C.CC.CC.Cc1ccc2ccc3c4c(ccc3c2c1)-c1ccccc1C4(C)C
InChIInChI=1S/C24H20.2C2H6.C2H4/c1-15-8-9-16-10-11-19-17(21(16)14-15)12-13-20-18-6-4-5-7-22(18)24(2,3)23(19)20;3*1-2/h4-14H,1-3H3;2*1-2H3;1-2H2
InChIKeyLBWRCPPYYFKGTN-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
3,9,11,11-tetramethylbenzo[a]fluorene
CID 59806680
3-methylphenanthrene;1-methylpyrene;2-methylpyrene;2-methyltriphenylene;2,9,9-trimethylfluorene;3,9,9-trimethylfluorene
CID 157157152
ethane;methane;2,9,9-trimethylfluorene
CID 144920604
6-[10-(9,9-dimethylfluoren-2-yl)-3-methylanthracen-9-yl]chrysene
CID 59194713
2-methylnaphthalene;2,9,9-trimethylfluorene
CID 144639676
3,6,15,15,18-pentamethylhexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaen-3-amine
CID 139438660
7,10,19,28,31,31-hexamethylnonacyclo[18.15.0.02,18.05,17.06,14.08,13.021,33.024,32.025,30]pentatriaconta-1(20),2(18),3,5(17),6(14),8(13),9,11,15,21(33),22,24(32),25(30),26,28,34-hexadecaene-7,19-diamine
CID 139438661
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
9,9-dimethylfluorene;7-methyl-1-(6-methylnaphthalen-2-yl)pyrene
CID 91155116

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene?
The IUPAC name of ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene (CID 144670692) is ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene.
What is the SMILES notation for ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene?
The canonical SMILES for ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene is C=C.CC.CC.Cc1ccc2ccc3c4c(ccc3c2c1)-c1ccccc1C4(C)C.
What is the InChIKey of ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene?
The InChIKey is LBWRCPPYYFKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20.2C2H6.C2H4/c1-15-8-9-16-10-11-19-17(21(16)14-15)12-13-20-18-6-4-5-7-22(18)24(2,3)23(19)20;3*1-2/h4-14H,1-3H3;2*1-2H3;1-2H2.
What are the key properties of ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene?
ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene has a molecular weight of 396.62 g/mol, XLogP of 9.46, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3,11,11-trimethylindeno[2,1-a]phenanthrene is sourced from PubChem (CID 144670692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).