8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene

C54H36I2 — CID 134887675

IUPAC8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene
SMILESIc1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1I)Cc1c(c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C3
InChIInChI=1S/C54H36I2/c55-47-33-45-46(34-48(47)56)50(36-21-9-2-10-22-36)42-32-44-43(31-41(42)49(45)35-19-7-1-8-20-35)51(37-23-11-3-12-24-37)53(39-27-15-5-16-28-39)54(40-29-17-6-18-30-40)52(44)38-25-13-4-14-26-38/h1-30,33-34H,31-32H2
InChIKeyJZHJUONEFIKIAY-UHFFFAOYSA-N
MW938.69 g/mol
LogP15.55
Rot. Bonds6

About 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene

8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene (PubChem CID 134887675) has the molecular formula C54H36I2 and a molecular weight of 938.69 g/mol. Its IUPAC name is 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene.

Molecular Properties

Compound Name8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene
PubChem CID134887675
Molecular FormulaC54H36I2
Molecular Weight938.69 g/mol
Exact Mass938.09
IUPAC Name8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene
SMILESIc1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1I)Cc1c(c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C3
InChIInChI=1S/C54H36I2/c55-47-33-45-46(34-48(47)56)50(36-21-9-2-10-22-36)42-32-44-43(31-41(42)49(45)35-19-7-1-8-20-35)51(37-23-11-3-12-24-37)53(39-27-15-5-16-28-39)54(40-29-17-6-18-30-40)52(44)38-25-13-4-14-26-38/h1-30,33-34H,31-32H2
InChIKeyJZHJUONEFIKIAY-UHFFFAOYSA-N
XLogP15.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.69
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-diiodo-1-phenylnaphthalene
CID 138966123
6,11-ditert-butyl-1,2,3,4-tetraphenyl-5,12-dihydrotetracene
CID 139940303
trimethyl-(5,6,7,8-tetraphenyl-3-trimethylsilylnaphthalen-2-yl)silane
CID 86091759
[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol
CID 101456747
4,9-diphenyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
CID 91485242
1,3,6,8-tetraphenyl-9H-fluorene
CID 150022420
9,10-diphenyl-1,4-dihydroanthracene
CID 134158866
6,7-dimethoxy-9,10-diphenyl-1,2,3,4-tetrahydroanthracene
CID 177454119
9-iodo-10-phenylanthracene
CID 14958373
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
CID 132991349

Frequently Asked Questions

What is the IUPAC name of 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene?
The IUPAC name of 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene (CID 134887675) is 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene.
What is the SMILES notation for 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene?
The canonical SMILES for 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene is Ic1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1I)Cc1c(c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1)C3.
What is the InChIKey of 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene?
The InChIKey is JZHJUONEFIKIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36I2/c55-47-33-45-46(34-48(47)56)50(36-21-9-2-10-22-36)42-32-44-43(31-41(42)49(45)35-19-7-1-8-20-35)51(37-23-11-3-12-24-37)53(39-27-15-5-16-28-39)54(40-29-17-6-18-30-40)52(44)38-25-13-4-14-26-38/h1-30,33-34H,31-32H2.
What are the key properties of 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene?
8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene has a molecular weight of 938.69 g/mol, XLogP of 15.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diiodo-1,2,3,4,6,11-hexakis-phenyl-5,12-dihydrotetracene is sourced from PubChem (CID 134887675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).