17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C42H25N3S — CID 142352538

IUPAC17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-n2c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)s4)cc3c3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C42H25N3S/c1-2-10-29(11-3-1)45-36-21-19-28(25-34(36)39-32-14-6-4-12-30(32)31-13-5-7-15-33(31)42(39)45)37-22-23-38(46-37)35-20-18-27-17-16-26-9-8-24-43-40(26)41(27)44-35/h1-25H
InChIKeyKCFDCDJDJJSSHM-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.58
Rot. Bonds3

About 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 142352538) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID142352538
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
SMILESc1ccc(-n2c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)s4)cc3c3c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C42H25N3S/c1-2-10-29(11-3-1)45-36-21-19-28(25-34(36)39-32-14-6-4-12-30(32)31-13-5-7-15-33(31)42(39)45)37-22-23-38(46-37)35-20-18-27-17-16-26-9-8-24-43-40(26)41(27)44-35/h1-25H
InChIKeyKCFDCDJDJJSSHM-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Related Compounds

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2-(5,9-Dimethylphenanthridin-5-ium-2-yl)-1,3-benzothiazole chloride
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1-Methyl-5-[5-methyl-4-[2-[2-methyl-5-(1-methylquinolin-1-ium-5-yl)thiophen-3-yl]cyclopenten-1-yl]thiophen-2-yl]quinolin-1-ium diiodide
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Frequently Asked Questions

What is the IUPAC name of 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 142352538) is 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-n2c3ccc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)s4)cc3c3c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is KCFDCDJDJJSSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-2-10-29(11-3-1)45-36-21-19-28(25-34(36)39-32-14-6-4-12-30(32)31-13-5-7-15-33(31)42(39)45)37-22-23-38(46-37)35-20-18-27-17-16-26-9-8-24-43-40(26)41(27)44-35/h1-25H.
What are the key properties of 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?
17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 603.75 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[5-(1,10-phenanthrolin-2-yl)thiophen-2-yl]-21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 142352538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).