6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene

C46H34I2 — CID 159991123

IUPAC6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene
SMILESCc1c2c(c(C)c3cc4ccccc4cc13)Cc1ccccc1C2.Ic1c2c(c(I)c3cc4ccccc4cc13)Cc1ccccc1C2
InChIInChI=1S/C24H20.C22H14I2/c1-15-21-11-17-7-3-5-9-19(17)13-23(21)16(2)24-14-20-10-6-4-8-18(20)12-22(15)24;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h3-11,13H,12,14H2,1-2H3;1-10H,11-12H2
InChIKeyOGYNGPMYLRMXOY-UHFFFAOYSA-N
MW840.59 g/mol
LogP12.80
Rot. Bonds

About 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene

6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene (PubChem CID 159991123) has the molecular formula C46H34I2 and a molecular weight of 840.59 g/mol. Its IUPAC name is 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene.

Molecular Properties

Compound Name6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene
PubChem CID159991123
Molecular FormulaC46H34I2
Molecular Weight840.59 g/mol
Exact Mass840.07
IUPAC Name6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene
SMILESCc1c2c(c(C)c3cc4ccccc4cc13)Cc1ccccc1C2.Ic1c2c(c(I)c3cc4ccccc4cc13)Cc1ccccc1C2
InChIInChI=1S/C24H20.C22H14I2/c1-15-21-11-17-7-3-5-9-19(17)13-23(21)16(2)24-14-20-10-6-4-8-18(20)12-22(15)24;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h3-11,13H,12,14H2,1-2H3;1-10H,11-12H2
InChIKeyOGYNGPMYLRMXOY-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.59
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6,13-dibromo-5,14-dihydropentacene
CID 102219532
6,13-dimethylpentacene;ethane
CID 123724624
5,7,14,16-tetrahydrohexacene
CID 139940246
2-methyl-7,12-dihydrobenzo[a]anthracene
CID 23624934
1,4-dimethyl-2,3-diphenylanthracene
CID 44632824
12,17-dimethyloctacyclo[14.14.2.02,11.04,9.013,31.018,27.020,25.028,32]dotriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29-hexadecaene
CID 59073288
hexacyclo[18.2.1.02,11.04,9.013,22.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 21087833
1H-cyclopropa[b]naphthalene;ethane
CID 144907572
5,13-dimethylpentacene;ethane
CID 144696296
1,3-dimethyl-N-phenyl-9H-fluoren-2-amine
CID 174831401
1-(2,3-dimethyl-9H-fluoren-1-yl)-2,3-diphenylanthracene
CID 166544861
1-(2,3-dimethyl-9H-fluoren-1-yl)-2-(2-naphthalen-1-ylphenyl)anthracene
CID 166545030

Frequently Asked Questions

What is the IUPAC name of 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene?
The IUPAC name of 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene (CID 159991123) is 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene.
What is the SMILES notation for 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene?
The canonical SMILES for 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene is Cc1c2c(c(C)c3cc4ccccc4cc13)Cc1ccccc1C2.Ic1c2c(c(I)c3cc4ccccc4cc13)Cc1ccccc1C2.
What is the InChIKey of 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene?
The InChIKey is OGYNGPMYLRMXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20.C22H14I2/c1-15-21-11-17-7-3-5-9-19(17)13-23(21)16(2)24-14-20-10-6-4-8-18(20)12-22(15)24;23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h3-11,13H,12,14H2,1-2H3;1-10H,11-12H2.
What are the key properties of 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene?
6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene has a molecular weight of 840.59 g/mol, XLogP of 12.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diiodo-5,14-dihydropentacene;6,13-dimethyl-5,14-dihydropentacene is sourced from PubChem (CID 159991123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).