N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide

C28H32B10N2O2 — CID 3089248

IUPACN-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide
SMILESO=C(Nc1ccccc1)c1ccc(C2BBBBBBBBBBC2c2ccc(C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C28H32B10N2O2/c41-27(39-23-7-3-1-4-8-23)21-15-11-19(12-16-21)25-26(30-32-34-36-38-37-35-33-31-29-25)20-13-17-22(18-14-20)28(42)40-24-9-5-2-6-10-24/h1-18,25-26,29-38H,(H,39,41)(H,40,42)
InChIKeyCEJJFBXQHSDVQC-UHFFFAOYSA-N
MW536.70 g/mol
LogP-0.41
Rot. Bonds6

About N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide

N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide (PubChem CID 3089248) has the molecular formula C28H32B10N2O2 and a molecular weight of 536.70 g/mol. Its IUPAC name is N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide.

Molecular Properties

Compound NameN-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide
PubChem CID3089248
Molecular FormulaC28H32B10N2O2
Molecular Weight536.70 g/mol
Exact Mass538.34
IUPAC NameN-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide
SMILESO=C(Nc1ccccc1)c1ccc(C2BBBBBBBBBBC2c2ccc(C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C28H32B10N2O2/c41-27(39-23-7-3-1-4-8-23)21-15-11-19(12-16-21)25-26(30-32-34-36-38-37-35-33-31-29-25)20-13-17-22(18-14-20)28(42)40-24-9-5-2-6-10-24/h1-18,25-26,29-38H,(H,39,41)(H,40,42)
InChIKeyCEJJFBXQHSDVQC-UHFFFAOYSA-N
XLogP-0.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide?
The IUPAC name of N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide (CID 3089248) is N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide.
What is the SMILES notation for N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide?
The canonical SMILES for N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide is O=C(Nc1ccccc1)c1ccc(C2BBBBBBBBBBC2c2ccc(C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide?
The InChIKey is CEJJFBXQHSDVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32B10N2O2/c41-27(39-23-7-3-1-4-8-23)21-15-11-19(12-16-21)25-26(30-32-34-36-38-37-35-33-31-29-25)20-13-17-22(18-14-20)28(42)40-24-9-5-2-6-10-24/h1-18,25-26,29-38H,(H,39,41)(H,40,42).
What are the key properties of N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide?
N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide has a molecular weight of 536.70 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4-[12-[4-(phenylcarbamoyl)phenyl]-1,2,3,4,5,6,7,8,9,10-decaboracyclododec-11-yl]benzamide is sourced from PubChem (CID 3089248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).