CID 170645730

C26H18B2N2O2 — CID 170645730

IUPAC—
SMILES[B]C(=O)c1c(-c2ccccc2)[nH]c2ccccc12.[B]C(=O)c1c(C=C)[nH]c2ccccc12
InChIInChI=1S/C15H10BNO.C11H8BNO/c16-15(18)13-11-8-4-5-9-12(11)17-14(13)10-6-2-1-3-7-10;1-2-8-10(11(12)14)7-5-3-4-6-9(7)13-8/h1-9,17H;2-6,13H,1H2
InChIKeyCRSBVKGSZOIQMO-UHFFFAOYSA-N
MW412.07 g/mol
LogP5.26
Rot. Bonds4

About CID 170645730

CID 170645730 (PubChem CID 170645730) has the molecular formula C26H18B2N2O2 and a molecular weight of 412.07 g/mol.

Molecular Properties

Compound NameCID 170645730
PubChem CID170645730
Molecular FormulaC26H18B2N2O2
Molecular Weight412.07 g/mol
Exact Mass412.16
IUPAC Name—
SMILES[B]C(=O)c1c(-c2ccccc2)[nH]c2ccccc12.[B]C(=O)c1c(C=C)[nH]c2ccccc12
InChIInChI=1S/C15H10BNO.C11H8BNO/c16-15(18)13-11-8-4-5-9-12(11)17-14(13)10-6-2-1-3-7-10;1-2-8-10(11(12)14)7-5-3-4-6-9(7)13-8/h1-9,17H;2-6,13H,1H2
InChIKeyCRSBVKGSZOIQMO-UHFFFAOYSA-N
XLogP5.26
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.07
LogP ≤ 55.26
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

CID 170645728
CID 170645728
2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
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ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
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9H-carbazole;carbonic acid
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1-(2-phenyl-1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 9033533
methyl 3-(2-phenyl-1H-indol-3-yl)prop-2-enoate
CID 72733964
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
N-(4-methylphenyl)sulfonyl-2-phenyl-1H-indole-3-carboxamide
CID 162411750
1-O-ethyl 4-O-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl] (E)-but-2-enedioate
CID 7851494
9H-carbazole;prop-2-enamide
CID 174545742
1-[2-[(Z)-prop-1-enyl]-1H-indol-3-yl]ethenol
CID 143138999
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 134840474

Frequently Asked Questions

What is the IUPAC name of CID 170645730?
The IUPAC name of CID 170645730 (CID 170645730) is not available.
What is the SMILES notation for CID 170645730?
The canonical SMILES for CID 170645730 is [B]C(=O)c1c(-c2ccccc2)[nH]c2ccccc12.[B]C(=O)c1c(C=C)[nH]c2ccccc12.
What is the InChIKey of CID 170645730?
The InChIKey is CRSBVKGSZOIQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BNO.C11H8BNO/c16-15(18)13-11-8-4-5-9-12(11)17-14(13)10-6-2-1-3-7-10;1-2-8-10(11(12)14)7-5-3-4-6-9(7)13-8/h1-9,17H;2-6,13H,1H2.
What are the key properties of CID 170645730?
CID 170645730 has a molecular weight of 412.07 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170645730 is sourced from PubChem (CID 170645730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).