1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine

C48H28N2OS — CID 88857602

IUPAC1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nccc7c6sc6ccccc67)cc5)c5ccccc45)cc3)nccc12
InChIInChI=1S/C48H28N2OS/c1-3-13-37-35(11-1)43(29-17-21-31(22-18-29)45-47-39(25-27-49-45)33-9-5-7-15-41(33)51-47)36-12-2-4-14-38(36)44(37)30-19-23-32(24-20-30)46-48-40(26-28-50-46)34-10-6-8-16-42(34)52-48/h1-28H
InChIKeyVJJHENIANNEGCL-UHFFFAOYSA-N
MW680.83 g/mol
LogP13.72
Rot. Bonds4

About 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine

1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 88857602) has the molecular formula C48H28N2OS and a molecular weight of 680.83 g/mol. Its IUPAC name is 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

Compound Name1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
PubChem CID88857602
Molecular FormulaC48H28N2OS
Molecular Weight680.83 g/mol
Exact Mass680.19
IUPAC Name1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
SMILESc1ccc2c(c1)oc1c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nccc7c6sc6ccccc67)cc5)c5ccccc45)cc3)nccc12
InChIInChI=1S/C48H28N2OS/c1-3-13-37-35(11-1)43(29-17-21-31(22-18-29)45-47-39(25-27-49-45)33-9-5-7-15-41(33)51-47)36-12-2-4-14-38(36)44(37)30-19-23-32(24-20-30)46-48-40(26-28-50-46)34-10-6-8-16-42(34)52-48/h1-28H
InChIKeyVJJHENIANNEGCL-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The IUPAC name of 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine (CID 88857602) is 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine.
What is the SMILES notation for 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The canonical SMILES for 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine is c1ccc2c(c1)oc1c(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nccc7c6sc6ccccc67)cc5)c5ccccc45)cc3)nccc12.
What is the InChIKey of 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
The InChIKey is VJJHENIANNEGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-3-13-37-35(11-1)43(29-17-21-31(22-18-29)45-47-39(25-27-49-45)33-9-5-7-15-41(33)51-47)36-12-2-4-14-38(36)44(37)30-19-23-32(24-20-30)46-48-40(26-28-50-46)34-10-6-8-16-42(34)52-48/h1-28H.
What are the key properties of 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine?
1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 680.83 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[4-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 88857602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).