5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol

C63H40N4O2 — CID 136502640

IUPAC5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol
SMILESOc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(O)c6ncccc56)cc4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)cc2)c2cccnc12
InChIInChI=1S/C63H40N4O2/c68-57-34-32-47(52-14-8-36-64-61(52)57)40-20-24-42(25-21-40)59-49-12-4-5-13-50(49)60(43-26-22-41(23-27-43)48-33-35-58(69)62-53(48)15-9-37-65-62)54-38-45(30-31-51(54)59)39-18-28-44(29-19-39)63-66-55-16-6-7-17-56(55)67(63)46-10-2-1-3-11-46/h1-38,68-69H
InChIKeyAOXBFAPKEKRAOP-UHFFFAOYSA-N
MW885.04 g/mol
LogP15.84
Rot. Bonds7

About 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol

5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol (PubChem CID 136502640) has the molecular formula C63H40N4O2 and a molecular weight of 885.04 g/mol. Its IUPAC name is 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol.

Molecular Properties

Compound Name5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol
PubChem CID136502640
Molecular FormulaC63H40N4O2
Molecular Weight885.04 g/mol
Exact Mass884.32
IUPAC Name5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol
SMILESOc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(O)c6ncccc56)cc4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)cc2)c2cccnc12
InChIInChI=1S/C63H40N4O2/c68-57-34-32-47(52-14-8-36-64-61(52)57)40-20-24-42(25-21-40)59-49-12-4-5-13-50(49)60(43-26-22-41(23-27-43)48-33-35-58(69)62-53(48)15-9-37-65-62)54-38-45(30-31-51(54)59)39-18-28-44(29-19-39)63-66-55-16-6-7-17-56(55)67(63)46-10-2-1-3-11-46/h1-38,68-69H
InChIKeyAOXBFAPKEKRAOP-UHFFFAOYSA-N
XLogP15.84
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 515.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol?
The IUPAC name of 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol (CID 136502640) is 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol.
What is the SMILES notation for 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol?
The canonical SMILES for 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol is Oc1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccc(O)c6ncccc56)cc4)c4cc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)ccc34)cc2)c2cccnc12.
What is the InChIKey of 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol?
The InChIKey is AOXBFAPKEKRAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4O2/c68-57-34-32-47(52-14-8-36-64-61(52)57)40-20-24-42(25-21-40)59-49-12-4-5-13-50(49)60(43-26-22-41(23-27-43)48-33-35-58(69)62-53(48)15-9-37-65-62)54-38-45(30-31-51(54)59)39-18-28-44(29-19-39)63-66-55-16-6-7-17-56(55)67(63)46-10-2-1-3-11-46/h1-38,68-69H.
What are the key properties of 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol?
5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol has a molecular weight of 885.04 g/mol, XLogP of 15.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10-[4-(8-hydroxyquinolin-5-yl)phenyl]-3-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]phenyl]quinolin-8-ol is sourced from PubChem (CID 136502640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).