5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene

C40H26Br2I2 — CID 118312625

IUPAC5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene
SMILESCc1cc(C)c2c(I)c(-c3c(I)c4c(C)cc(C)cc4c4c(Br)cc5ccccc5c34)c3c4ccccc4cc(Br)c3c2c1
InChIInChI=1S/C40H26Br2I2/c1-19-13-21(3)31-27(15-19)33-29(41)17-23-9-5-7-11-25(23)35(33)37(39(31)43)38-36-26-12-8-6-10-24(26)18-30(42)34(36)28-16-20(2)14-22(4)32(28)40(38)44/h5-18H,1-4H3
InChIKeyDDOVWBRXCQRWMF-UHFFFAOYSA-N
MW920.26 g/mol
LogP14.24
Rot. Bonds1

About 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene

5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene (PubChem CID 118312625) has the molecular formula C40H26Br2I2 and a molecular weight of 920.26 g/mol. Its IUPAC name is 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene.

Molecular Properties

Compound Name5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene
PubChem CID118312625
Molecular FormulaC40H26Br2I2
Molecular Weight920.26 g/mol
Exact Mass917.85
IUPAC Name5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene
SMILESCc1cc(C)c2c(I)c(-c3c(I)c4c(C)cc(C)cc4c4c(Br)cc5ccccc5c34)c3c4ccccc4cc(Br)c3c2c1
InChIInChI=1S/C40H26Br2I2/c1-19-13-21(3)31-27(15-19)33-29(41)17-23-9-5-7-11-25(23)35(33)37(39(31)43)38-36-26-12-8-6-10-24(26)18-30(42)34(36)28-16-20(2)14-22(4)32(28)40(38)44/h5-18H,1-4H3
InChIKeyDDOVWBRXCQRWMF-UHFFFAOYSA-N
XLogP14.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.26
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,3-diiodonaphthalen-1-yl)-2,3-diiodonaphthalene
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CID 123944881
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CID 169260861
3-bromo-2-iodo-1-(2-phenylphenyl)naphthalene
CID 71079311
10-(2,4-dimethylphenyl)-1,3-dimethylanthracene
CID 44551760
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene?
The IUPAC name of 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene (CID 118312625) is 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene.
What is the SMILES notation for 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene?
The canonical SMILES for 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene is Cc1cc(C)c2c(I)c(-c3c(I)c4c(C)cc(C)cc4c4c(Br)cc5ccccc5c34)c3c4ccccc4cc(Br)c3c2c1.
What is the InChIKey of 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene?
The InChIKey is DDOVWBRXCQRWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26Br2I2/c1-19-13-21(3)31-27(15-19)33-29(41)17-23-9-5-7-11-25(23)35(33)37(39(31)43)38-36-26-12-8-6-10-24(26)18-30(42)34(36)28-16-20(2)14-22(4)32(28)40(38)44/h5-18H,1-4H3.
What are the key properties of 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene?
5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene has a molecular weight of 920.26 g/mol, XLogP of 14.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-11-(11-bromo-6-iodo-7,9-dimethylchrysen-5-yl)-12-iodo-1,3-dimethylchrysene is sourced from PubChem (CID 118312625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).