CID 144756290

C60H39B5N2O5 — CID 144756290

IUPAC—
SMILES[B]c1c([B])c([B])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4cccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6c(O)c([B])c(O)c(O)c6O)cc5)c4)c3)cc2)c(O)c1[B]
InChIInChI=1S/C60H39B5N2O5/c61-49-50(62)52(64)56(68)54(51(49)63)66(45-25-17-37(18-26-45)35-9-3-1-4-10-35)46-29-21-39(22-30-46)41-13-7-15-43(33-41)44-16-8-14-42(34-44)40-23-31-48(32-24-40)67(55-57(69)53(65)58(70)60(72)59(55)71)47-27-19-38(20-28-47)36-11-5-2-6-12-36/h1-34,68-72H
InChIKeyTWLWYHSQPVBCLP-UHFFFAOYSA-N
MW922.04 g/mol
LogP9.46
Rot. Bonds11

About CID 144756290

CID 144756290 (PubChem CID 144756290) has the molecular formula C60H39B5N2O5 and a molecular weight of 922.04 g/mol.

Molecular Properties

Compound NameCID 144756290
PubChem CID144756290
Molecular FormulaC60H39B5N2O5
Molecular Weight922.04 g/mol
Exact Mass922.33
IUPAC Name—
SMILES[B]c1c([B])c([B])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4cccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6c(O)c([B])c(O)c(O)c6O)cc5)c4)c3)cc2)c(O)c1[B]
InChIInChI=1S/C60H39B5N2O5/c61-49-50(62)52(64)56(68)54(51(49)63)66(45-25-17-37(18-26-45)35-9-3-1-4-10-35)46-29-21-39(22-30-46)41-13-7-15-43(33-41)44-16-8-14-42(34-44)40-23-31-48(32-24-40)67(55-57(69)53(65)58(70)60(72)59(55)71)47-27-19-38(20-28-47)36-11-5-2-6-12-36/h1-34,68-72H
InChIKeyTWLWYHSQPVBCLP-UHFFFAOYSA-N
XLogP9.46
TPSA107.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.04
LogP ≤ 59.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144756290?
The IUPAC name of CID 144756290 (CID 144756290) is not available.
What is the SMILES notation for CID 144756290?
The canonical SMILES for CID 144756290 is [B]c1c([B])c([B])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc(-c4cccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6c(O)c([B])c(O)c(O)c6O)cc5)c4)c3)cc2)c(O)c1[B].
What is the InChIKey of CID 144756290?
The InChIKey is TWLWYHSQPVBCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39B5N2O5/c61-49-50(62)52(64)56(68)54(51(49)63)66(45-25-17-37(18-26-45)35-9-3-1-4-10-35)46-29-21-39(22-30-46)41-13-7-15-43(33-41)44-16-8-14-42(34-44)40-23-31-48(32-24-40)67(55-57(69)53(65)58(70)60(72)59(55)71)47-27-19-38(20-28-47)36-11-5-2-6-12-36/h1-34,68-72H.
What are the key properties of CID 144756290?
CID 144756290 has a molecular weight of 922.04 g/mol, XLogP of 9.46, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144756290 is sourced from PubChem (CID 144756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).