3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

C38H31N3S — CID 58068463

IUPAC3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(CCC)cc3c2c1
InChIInChI=1S/C38H31N3S/c1-3-9-24-15-20-35-32(21-24)33-23-25(10-4-2)22-31(36(33)42-35)26-16-18-27(19-17-26)37-39-40-38-30-13-6-5-11-28(30)29-12-7-8-14-34(29)41(37)38/h5-8,11-23H,3-4,9-10H2,1-2H3
InChIKeyVKYOIWJABYPEEF-UHFFFAOYSA-N
MW561.75 g/mol
LogP10.64
Rot. Bonds6

About 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine

3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068463) has the molecular formula C38H31N3S and a molecular weight of 561.75 g/mol. Its IUPAC name is 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068463
Molecular FormulaC38H31N3S
Molecular Weight561.75 g/mol
Exact Mass561.22
IUPAC Name3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESCCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(CCC)cc3c2c1
InChIInChI=1S/C38H31N3S/c1-3-9-24-15-20-35-32(21-24)33-23-25(10-4-2)22-31(36(33)42-35)26-16-18-27(19-17-26)37-39-40-38-30-13-6-5-11-28(30)29-12-7-8-14-34(29)41(37)38/h5-8,11-23H,3-4,9-10H2,1-2H3
InChIKeyVKYOIWJABYPEEF-UHFFFAOYSA-N
XLogP10.64
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068463) is 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is CCCc1ccc2sc3c(-c4ccc(-c5nnc6c7ccccc7c7ccccc7n56)cc4)cc(CCC)cc3c2c1.
What is the InChIKey of 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is VKYOIWJABYPEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3S/c1-3-9-24-15-20-35-32(21-24)33-23-25(10-4-2)22-31(36(33)42-35)26-16-18-27(19-17-26)37-39-40-38-30-13-6-5-11-28(30)29-12-7-8-14-34(29)41(37)38/h5-8,11-23H,3-4,9-10H2,1-2H3.
What are the key properties of 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine?
3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 561.75 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-dipropyldibenzothiophen-4-yl)phenyl]-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).