2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline

C54H30N2OS — CID 154600152

IUPAC2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-c4ccc5sc6ccccc6c5c4)c3)nc12
InChIInChI=1S/C54H30N2OS/c1-3-11-40-38(9-1)39-10-2-4-12-41(39)45-30-50-46(29-44(40)45)42-20-17-34(28-49(42)57-50)36-24-35(33-19-22-52-47(27-33)43-13-5-6-14-51(43)58-52)25-37(26-36)48-21-18-32-16-15-31-8-7-23-55-53(31)54(32)56-48/h1-30H
InChIKeyGSCJAARPFUWKCH-UHFFFAOYSA-N
MW754.91 g/mol
LogP15.51
Rot. Bonds3

About 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline

2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline (PubChem CID 154600152) has the molecular formula C54H30N2OS and a molecular weight of 754.91 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline
PubChem CID154600152
Molecular FormulaC54H30N2OS
Molecular Weight754.91 g/mol
Exact Mass754.21
IUPAC Name2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-c4ccc5sc6ccccc6c5c4)c3)nc12
InChIInChI=1S/C54H30N2OS/c1-3-11-40-38(9-1)39-10-2-4-12-41(39)45-30-50-46(29-44(40)45)42-20-17-34(28-49(42)57-50)36-24-35(33-19-22-52-47(27-33)43-13-5-6-14-51(43)58-52)25-37(26-36)48-21-18-32-16-15-31-8-7-23-55-53(31)54(32)56-48/h1-30H
InChIKeyGSCJAARPFUWKCH-UHFFFAOYSA-N
XLogP15.51
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.91
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline (CID 154600152) is 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3cc(-c4ccc5c(c4)oc4cc6c7ccccc7c7ccccc7c6cc45)cc(-c4ccc5sc6ccccc6c5c4)c3)nc12.
What is the InChIKey of 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline?
The InChIKey is GSCJAARPFUWKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N2OS/c1-3-11-40-38(9-1)39-10-2-4-12-41(39)45-30-50-46(29-44(40)45)42-20-17-34(28-49(42)57-50)36-24-35(33-19-22-52-47(27-33)43-13-5-6-14-51(43)58-52)25-37(26-36)48-21-18-32-16-15-31-8-7-23-55-53(31)54(32)56-48/h1-30H.
What are the key properties of 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline?
2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline has a molecular weight of 754.91 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-2-yl-5-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 154600152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).