CID 156622995

C47H38BN5O — CID 156622995

IUPAC—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1
InChIInChI=1S/C47H38BN5O/c1-32-15-11-16-33(2)44(32)48-52(35-19-9-6-10-20-35)42-25-14-28-49-46(42)53(48)36-21-12-22-37(29-36)54-38-26-27-39-43(30-38)51-31-50(34-17-7-5-8-18-34)41-24-13-23-40(45(41)51)47(39,3)4/h5-30H,1-4H3
InChIKeyCKULWZVFQVVSOD-UHFFFAOYSA-N
MW699.67 g/mol
LogP9.84
Rot. Bonds6

About CID 156622995

CID 156622995 (PubChem CID 156622995) has the molecular formula C47H38BN5O and a molecular weight of 699.67 g/mol.

Molecular Properties

Compound NameCID 156622995
PubChem CID156622995
Molecular FormulaC47H38BN5O
Molecular Weight699.67 g/mol
Exact Mass699.32
IUPAC Name—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1
InChIInChI=1S/C47H38BN5O/c1-32-15-11-16-33(2)44(32)48-52(35-19-9-6-10-20-35)42-25-14-28-49-46(42)53(48)36-21-12-22-37(29-36)54-38-26-27-39-43(30-38)51-31-50(34-17-7-5-8-18-34)41-24-13-23-40(45(41)51)47(39,3)4/h5-30H,1-4H3
InChIKeyCKULWZVFQVVSOD-UHFFFAOYSA-N
XLogP9.84
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.67
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156622995?
The IUPAC name of CID 156622995 (CID 156622995) is not available.
What is the SMILES notation for CID 156622995?
The canonical SMILES for CID 156622995 is Cc1cccc(C)c1B1N(c2ccccc2)c2cccnc2N1c1cccc(Oc2ccc3c(c2)-n2[c-][n+](-c4ccccc4)c4cccc(c42)C3(C)C)c1.
What is the InChIKey of CID 156622995?
The InChIKey is CKULWZVFQVVSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38BN5O/c1-32-15-11-16-33(2)44(32)48-52(35-19-9-6-10-20-35)42-25-14-28-49-46(42)53(48)36-21-12-22-37(29-36)54-38-26-27-39-43(30-38)51-31-50(34-17-7-5-8-18-34)41-24-13-23-40(45(41)51)47(39,3)4/h5-30H,1-4H3.
What are the key properties of CID 156622995?
CID 156622995 has a molecular weight of 699.67 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156622995 is sourced from PubChem (CID 156622995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).