5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene

C46H24Cl4I2 — CID 138980258

IUPAC5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene
SMILESClc1cccc(Cl)c1-c1c(I)c2cc3c(cc2c2c(-c4ccccc4)cccc12)c(I)c(-c1c(Cl)cccc1Cl)c1cccc(-c2ccccc2)c13
InChIInChI=1S/C46H24Cl4I2/c47-35-19-9-20-36(48)43(35)41-29-17-7-15-27(25-11-3-1-4-12-25)39(29)31-23-34-32(24-33(31)45(41)51)40-28(26-13-5-2-6-14-26)16-8-18-30(40)42(46(34)52)44-37(49)21-10-22-38(44)50/h1-24H
InChIKeyTYGFSETWTAUWIB-UHFFFAOYSA-N
MW972.32 g/mol
LogP16.79
Rot. Bonds4

About 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene

5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene (PubChem CID 138980258) has the molecular formula C46H24Cl4I2 and a molecular weight of 972.32 g/mol. Its IUPAC name is 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Name5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene
PubChem CID138980258
Molecular FormulaC46H24Cl4I2
Molecular Weight972.32 g/mol
Exact Mass969.87
IUPAC Name5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene
SMILESClc1cccc(Cl)c1-c1c(I)c2cc3c(cc2c2c(-c4ccccc4)cccc12)c(I)c(-c1c(Cl)cccc1Cl)c1cccc(-c2ccccc2)c13
InChIInChI=1S/C46H24Cl4I2/c47-35-19-9-20-36(48)43(35)41-29-17-7-15-27(25-11-3-1-4-12-25)39(29)31-23-34-32(24-33(31)45(41)51)40-28(26-13-5-2-6-14-26)16-8-18-30(40)42(46(34)52)44-37(49)21-10-22-38(44)50/h1-24H
InChIKeyTYGFSETWTAUWIB-UHFFFAOYSA-N
XLogP16.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.32
LogP ≤ 516.79
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 123534242
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7,9,14,25,27-pentakis-phenyl-32-(2-phenylphenyl)undecacyclo[18.16.1.12,15.14,8.122,26.03,13.021,31.033,37.012,40.019,39.030,38]tetraconta-1(37),2,4(40),5,7,9,11,13,15,17,19(39),20,22(38),23,25,27,29,31,33,35-icosaene
CID 59080775
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CID 172733378
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Frequently Asked Questions

What is the IUPAC name of 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene?
The IUPAC name of 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene (CID 138980258) is 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene.
What is the SMILES notation for 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene?
The canonical SMILES for 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene is Clc1cccc(Cl)c1-c1c(I)c2cc3c(cc2c2c(-c4ccccc4)cccc12)c(I)c(-c1c(Cl)cccc1Cl)c1cccc(-c2ccccc2)c13.
What is the InChIKey of 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene?
The InChIKey is TYGFSETWTAUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H24Cl4I2/c47-35-19-9-20-36(48)43(35)41-29-17-7-15-27(25-11-3-1-4-12-25)39(29)31-23-34-32(24-33(31)45(41)51)40-28(26-13-5-2-6-14-26)16-8-18-30(40)42(46(34)52)44-37(49)21-10-22-38(44)50/h1-24H.
What are the key properties of 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene?
5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene has a molecular weight of 972.32 g/mol, XLogP of 16.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-bis(2,6-dichlorophenyl)-6,13-diiodo-1,8-diphenylnaphtho[1,2-b]phenanthrene is sourced from PubChem (CID 138980258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).