4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C38H21F2N3S — CID 134389065

IUPAC4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESFc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)c(F)n1
InChIInChI=1S/C38H21F2N3S/c39-32-19-18-25(37(40)41-32)22-13-15-23(16-14-22)34-26-7-1-3-9-28(26)35(29-10-4-2-8-27(29)34)24-17-20-33-42-36-30-11-5-6-12-31(30)44-38(36)43(33)21-24/h1-21H
InChIKeyBUGPCEREGVRLJJ-UHFFFAOYSA-N
MW589.67 g/mol
LogP10.68
Rot. Bonds3

About 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389065) has the molecular formula C38H21F2N3S and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
PubChem CID134389065
Molecular FormulaC38H21F2N3S
Molecular Weight589.67 g/mol
Exact Mass589.14
IUPAC Name4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
SMILESFc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)c(F)n1
InChIInChI=1S/C38H21F2N3S/c39-32-19-18-25(37(40)41-32)22-13-15-23(16-14-22)34-26-7-1-3-9-28(26)35(29-10-4-2-8-27(29)34)24-17-20-33-42-36-30-11-5-6-12-31(30)44-38(36)43(33)21-24/h1-21H
InChIKeyBUGPCEREGVRLJJ-UHFFFAOYSA-N
XLogP10.68
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The IUPAC name of 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389065) is 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The canonical SMILES for 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is Fc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5nc6c7ccccc7sc6n5c4)c4ccccc34)cc2)c(F)n1.
What is the InChIKey of 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
The InChIKey is BUGPCEREGVRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21F2N3S/c39-32-19-18-25(37(40)41-32)22-13-15-23(16-14-22)34-26-7-1-3-9-28(26)35(29-10-4-2-8-27(29)34)24-17-20-33-42-36-30-11-5-6-12-31(30)44-38(36)43(33)21-24/h1-21H.
What are the key properties of 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?
4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 589.67 g/mol, XLogP of 10.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[4-(2,6-difluoro-3-pyridinyl)phenyl]anthracen-9-yl]-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).