3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

C51H31N3S — CID 58068493

IUPAC3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-14-34(15-4-1)51(35-16-5-2-6-17-35)44-30-32(36-22-13-23-42-41-20-10-12-25-47(41)55-48(36)42)26-28-38(44)39-29-27-33(31-45(39)51)49-52-53-50-43-21-8-7-18-37(43)40-19-9-11-24-46(40)54(49)50/h1-31H
InChIKeyJHOUCVUDDKUIPA-UHFFFAOYSA-N
MW717.90 g/mol
LogP13.10
Rot. Bonds4

About 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine

3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (PubChem CID 58068493) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.

Molecular Properties

Compound Name3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
PubChem CID58068493
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine
SMILESc1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc32)cc1
InChIInChI=1S/C51H31N3S/c1-3-14-34(15-4-1)51(35-16-5-2-6-17-35)44-30-32(36-22-13-23-42-41-20-10-12-25-47(41)55-48(36)42)26-28-38(44)39-29-27-33(31-45(39)51)49-52-53-50-43-21-8-7-18-37(43)40-19-9-11-24-46(40)54(49)50/h1-31H
InChIKeyJHOUCVUDDKUIPA-UHFFFAOYSA-N
XLogP13.10
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 513.10
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-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The IUPAC name of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine (CID 58068493) is 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine.
What is the SMILES notation for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The canonical SMILES for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is c1ccc(C2(c3ccccc3)c3cc(-c4cccc5c4sc4ccccc45)ccc3-c3ccc(-c4nnc5c6ccccc6c6ccccc6n45)cc32)cc1.
What is the InChIKey of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
The InChIKey is JHOUCVUDDKUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-14-34(15-4-1)51(35-16-5-2-6-17-35)44-30-32(36-22-13-23-42-41-20-10-12-25-47(41)55-48(36)42)26-28-38(44)39-29-27-33(31-45(39)51)49-52-53-50-43-21-8-7-18-37(43)40-19-9-11-24-46(40)54(49)50/h1-31H.
What are the key properties of 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine?
3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine has a molecular weight of 717.90 g/mol, XLogP of 13.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-dibenzothiophen-4-yl-9,9-diphenylfluoren-2-yl)-[1,2,4]triazolo[4,3-f]phenanthridine is sourced from PubChem (CID 58068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).