benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene

C228H270O12 — CID 161395674

IUPACbenzene;dodecakis(butan-2-ol);coronene;ethane;pyrene
SMILESCC.CC.CC.CC.CC.CC.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C24H12.3C16H10.8C6H6.12C4H10O.6C2H6/c3*1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8*1-2-4-6-5-3-1;12*1-3-4(2)5;6*1-2/h3*1-12H;3*1-10H;8*1-6H;12*4-5H,3H2,1-2H3;6*1-2H3
InChIKeyVTOHYCDVEDYAEA-UHFFFAOYSA-N
MW3202.66 g/mol
LogP63.49
Rot. Bonds12

About benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene

benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene (PubChem CID 161395674) has the molecular formula C228H270O12 and a molecular weight of 3202.66 g/mol. Its IUPAC name is benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene.

Molecular Properties

Compound Namebenzene;dodecakis(butan-2-ol);coronene;ethane;pyrene
PubChem CID161395674
Molecular FormulaC228H270O12
Molecular Weight3202.66 g/mol
Exact Mass3200.05
IUPAC Namebenzene;dodecakis(butan-2-ol);coronene;ethane;pyrene
SMILESCC.CC.CC.CC.CC.CC.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C24H12.3C16H10.8C6H6.12C4H10O.6C2H6/c3*1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8*1-2-4-6-5-3-1;12*1-3-4(2)5;6*1-2/h3*1-12H;3*1-10H;8*1-6H;12*4-5H,3H2,1-2H3;6*1-2H3
InChIKeyVTOHYCDVEDYAEA-UHFFFAOYSA-N
XLogP63.49
TPSA242.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms240
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003202.66
LogP ≤ 563.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene?
The IUPAC name of benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene (CID 161395674) is benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene.
What is the SMILES notation for benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene?
The canonical SMILES for benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene is CC.CC.CC.CC.CC.CC.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.CCC(C)O.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene?
The InChIKey is VTOHYCDVEDYAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H12.3C16H10.8C6H6.12C4H10O.6C2H6/c3*1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19;3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8*1-2-4-6-5-3-1;12*1-3-4(2)5;6*1-2/h3*1-12H;3*1-10H;8*1-6H;12*4-5H,3H2,1-2H3;6*1-2H3.
What are the key properties of benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene?
benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene has a molecular weight of 3202.66 g/mol, XLogP of 63.49, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene is sourced from PubChem (CID 161395674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).