2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole

C24H14Cl8N4S2 — CID 58037329

IUPAC2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(-c5nnc(CCC)s5)c(Cl)c(Cl)c(Cl)c4c3c2Cl)s1
InChIInChI=1S/C24H14Cl8N4S2/c1-3-5-7-33-35-23(37-7)13-11-9(17(27)22(32)20(13)30)10-12(18(28)16(11)26)19(29)21(31)14(15(10)25)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3
InChIKeyOSHLIXALVPFVQZ-UHFFFAOYSA-N
MW706.16 g/mol
LogP12.16
Rot. Bonds6

About 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole

2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole (PubChem CID 58037329) has the molecular formula C24H14Cl8N4S2 and a molecular weight of 706.16 g/mol. Its IUPAC name is 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
PubChem CID58037329
Molecular FormulaC24H14Cl8N4S2
Molecular Weight706.16 g/mol
Exact Mass701.82
IUPAC Name2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole
SMILESCCCc1nnc(-c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(-c5nnc(CCC)s5)c(Cl)c(Cl)c(Cl)c4c3c2Cl)s1
InChIInChI=1S/C24H14Cl8N4S2/c1-3-5-7-33-35-23(37-7)13-11-9(17(27)22(32)20(13)30)10-12(18(28)16(11)26)19(29)21(31)14(15(10)25)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3
InChIKeyOSHLIXALVPFVQZ-UHFFFAOYSA-N
XLogP12.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.16
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_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 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole (CID 58037329) is 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole is CCCc1nnc(-c2c(Cl)c(Cl)c3c(Cl)c(Cl)c4c(-c5nnc(CCC)s5)c(Cl)c(Cl)c(Cl)c4c3c2Cl)s1.
What is the InChIKey of 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
The InChIKey is OSHLIXALVPFVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl8N4S2/c1-3-5-7-33-35-23(37-7)13-11-9(17(27)22(32)20(13)30)10-12(18(28)16(11)26)19(29)21(31)14(15(10)25)24-36-34-8(38-24)6-4-2/h3-6H2,1-2H3.
What are the key properties of 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole?
2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole has a molecular weight of 706.16 g/mol, XLogP of 12.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,4,5,6,7,9,10-octachloro-8-(5-propyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-5-propyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).