CID 174113633

C56H46BN2 — CID 174113633

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc(-c2ccccc2Nc2ccccc2)c2c1n3-c1ccccc1[B]2
InChIInChI=1S/C56H46BN2/c1-55(2)28-29-56(3,4)47-35-51-45(34-46(47)55)52-43(40-31-38(36-18-8-5-9-19-36)30-39(32-40)37-20-10-6-11-21-37)33-44(53-54(52)59(51)50-27-17-15-25-48(50)57-53)42-24-14-16-26-49(42)58-41-22-12-7-13-23-41/h5-27,30-35,58H,28-29H2,1-4H3
InChIKeyUGDZNGCWSZRIJA-UHFFFAOYSA-N
MW757.81 g/mol
LogP13.51
Rot. Bonds6

About CID 174113633

CID 174113633 (PubChem CID 174113633) has the molecular formula C56H46BN2 and a molecular weight of 757.81 g/mol.

Molecular Properties

Compound NameCID 174113633
PubChem CID174113633
Molecular FormulaC56H46BN2
Molecular Weight757.81 g/mol
Exact Mass757.38
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)c1c(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc(-c2ccccc2Nc2ccccc2)c2c1n3-c1ccccc1[B]2
InChIInChI=1S/C56H46BN2/c1-55(2)28-29-56(3,4)47-35-51-45(34-46(47)55)52-43(40-31-38(36-18-8-5-9-19-36)30-39(32-40)37-20-10-6-11-21-37)33-44(53-54(52)59(51)50-27-17-15-25-48(50)57-53)42-24-14-16-26-49(42)58-41-22-12-7-13-23-41/h5-27,30-35,58H,28-29H2,1-4H3
InChIKeyUGDZNGCWSZRIJA-UHFFFAOYSA-N
XLogP13.51
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.81
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174114295
CID 174114295
CID 174113325
CID 174113325
CID 174114150
CID 174114150
CID 174113883
CID 174113883
CID 174113481
CID 174113481
CID 174114845
CID 174114845
CID 174113646
CID 174113646
CID 174114204
CID 174114204
CID 174114373
CID 174114373
CID 174115151
CID 174115151
CID 174114849
CID 174114849
CID 174113523
CID 174113523

Frequently Asked Questions

What is the IUPAC name of CID 174113633?
The IUPAC name of CID 174113633 (CID 174113633) is not available.
What is the SMILES notation for CID 174113633?
The canonical SMILES for CID 174113633 is CC1(C)CCC(C)(C)c2cc3c(cc21)c1c(-c2cc(-c4ccccc4)cc(-c4ccccc4)c2)cc(-c2ccccc2Nc2ccccc2)c2c1n3-c1ccccc1[B]2.
What is the InChIKey of CID 174113633?
The InChIKey is UGDZNGCWSZRIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46BN2/c1-55(2)28-29-56(3,4)47-35-51-45(34-46(47)55)52-43(40-31-38(36-18-8-5-9-19-36)30-39(32-40)37-20-10-6-11-21-37)33-44(53-54(52)59(51)50-27-17-15-25-48(50)57-53)42-24-14-16-26-49(42)58-41-22-12-7-13-23-41/h5-27,30-35,58H,28-29H2,1-4H3.
What are the key properties of CID 174113633?
CID 174113633 has a molecular weight of 757.81 g/mol, XLogP of 13.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113633 is sourced from PubChem (CID 174113633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).