2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline

C42H24N2S — CID 121368462

IUPAC2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3sc4cc5c6ccccc6c6ccccc6c5cc4c3c2)cc(-c2ccc3ccc4cccnc4c3n2)c1
InChIInChI=1S/C42H24N2S/c1-3-12-32-30(10-1)31-11-2-4-13-33(31)35-24-40-37(23-34(32)35)36-22-28(17-19-39(36)45-40)27-7-5-8-29(21-27)38-18-16-26-15-14-25-9-6-20-43-41(25)42(26)44-38/h1-24H
InChIKeyCOGFHVHBCKLOSR-UHFFFAOYSA-N
MW588.74 g/mol
LogP11.94
Rot. Bonds2

About 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline

2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline (PubChem CID 121368462) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline
PubChem CID121368462
Molecular FormulaC42H24N2S
Molecular Weight588.74 g/mol
Exact Mass588.17
IUPAC Name2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline
SMILESc1cc(-c2ccc3sc4cc5c6ccccc6c6ccccc6c5cc4c3c2)cc(-c2ccc3ccc4cccnc4c3n2)c1
InChIInChI=1S/C42H24N2S/c1-3-12-32-30(10-1)31-11-2-4-13-33(31)35-24-40-37(23-34(32)35)36-22-28(17-19-39(36)45-40)27-7-5-8-29(21-27)38-18-16-26-15-14-25-9-6-20-43-41(25)42(26)44-38/h1-24H
InChIKeyCOGFHVHBCKLOSR-UHFFFAOYSA-N
XLogP11.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline with MolForge

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Related Compounds

2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167637
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
2-pyridin-2-yl-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167567
2-(4-pyridin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167600

Frequently Asked Questions

What is the IUPAC name of 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline (CID 121368462) is 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline is c1cc(-c2ccc3sc4cc5c6ccccc6c6ccccc6c5cc4c3c2)cc(-c2ccc3ccc4cccnc4c3n2)c1.
What is the InChIKey of 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline?
The InChIKey is COGFHVHBCKLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-3-12-32-30(10-1)31-11-2-4-13-33(31)35-24-40-37(23-34(32)35)36-22-28(17-19-39(36)45-40)27-7-5-8-29(21-27)38-18-16-26-15-14-25-9-6-20-43-41(25)42(26)44-38/h1-24H.
What are the key properties of 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline?
2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline has a molecular weight of 588.74 g/mol, XLogP of 11.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(23-thiahexacyclo[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-19-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).