CID 174113883

C52H52BN2 — CID 174113883

IUPAC—
SMILESCc1cc(-c2ccccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3)C(C)(C)CCC4(C)C
InChIInChI=1S/C52H52BN2/c1-30-25-36(34-16-12-14-18-43(34)54-32-21-19-31(20-22-32)49(2,3)4)47-48-46(30)37-26-40-41(51(7,8)24-23-50(40,5)6)29-44(37)55(48)45-27-35-33-15-11-13-17-38(33)52(9,10)39(35)28-42(45)53-47/h11-22,25-29,54H,23-24H2,1-10H3
InChIKeyUTSDLRCEIVYEKM-UHFFFAOYSA-N
MW715.81 g/mol
LogP12.42
Rot. Bonds3

About CID 174113883

CID 174113883 (PubChem CID 174113883) has the molecular formula C52H52BN2 and a molecular weight of 715.81 g/mol.

Molecular Properties

Compound NameCID 174113883
PubChem CID174113883
Molecular FormulaC52H52BN2
Molecular Weight715.81 g/mol
Exact Mass715.42
IUPAC Name—
SMILESCc1cc(-c2ccccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3)C(C)(C)CCC4(C)C
InChIInChI=1S/C52H52BN2/c1-30-25-36(34-16-12-14-18-43(34)54-32-21-19-31(20-22-32)49(2,3)4)47-48-46(30)37-26-40-41(51(7,8)24-23-50(40,5)6)29-44(37)55(48)45-27-35-33-15-11-13-17-38(33)52(9,10)39(35)28-42(45)53-47/h11-22,25-29,54H,23-24H2,1-10H3
InChIKeyUTSDLRCEIVYEKM-UHFFFAOYSA-N
XLogP12.42
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 512.42
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

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CID 174122733
CID 174122733
CID 174121676
CID 174121676
CID 174122030
CID 174122030
CID 174113746
CID 174113746
CID 174114150
CID 174114150
CID 174122063
CID 174122063
CID 174113633
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CID 174114845

Frequently Asked Questions

What is the IUPAC name of CID 174113883?
The IUPAC name of CID 174113883 (CID 174113883) is not available.
What is the SMILES notation for CID 174113883?
The canonical SMILES for CID 174113883 is Cc1cc(-c2ccccc2Nc2ccc(C(C)(C)C)cc2)c2c3c1c1cc4c(cc1n3-c1cc3c(cc1[B]2)C(C)(C)c1ccccc1-3)C(C)(C)CCC4(C)C.
What is the InChIKey of CID 174113883?
The InChIKey is UTSDLRCEIVYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52BN2/c1-30-25-36(34-16-12-14-18-43(34)54-32-21-19-31(20-22-32)49(2,3)4)47-48-46(30)37-26-40-41(51(7,8)24-23-50(40,5)6)29-44(37)55(48)45-27-35-33-15-11-13-17-38(33)52(9,10)39(35)28-42(45)53-47/h11-22,25-29,54H,23-24H2,1-10H3.
What are the key properties of CID 174113883?
CID 174113883 has a molecular weight of 715.81 g/mol, XLogP of 12.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174113883 is sourced from PubChem (CID 174113883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).