CID 174017437

C49H46BN2O2 — CID 174017437

IUPAC—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)Oc1ccccc1C3(C)C
InChIInChI=1S/C49H46BN2O2/c1-28-22-31(30-14-13-19-43-46(30)51-37-16-10-12-18-42(37)54-43)45-40(23-28)52(38-25-34-33(24-29(38)2)47(3,4)20-21-48(34,5)6)39-26-35-44(27-36(39)50-45)53-41-17-11-9-15-32(41)49(35,7)8/h9-19,22-27,51H,20-21H2,1-8H3
InChIKeySWQJONDHYJZHBS-UHFFFAOYSA-N
MW705.73 g/mol
LogP12.04
Rot. Bonds2

About CID 174017437

CID 174017437 (PubChem CID 174017437) has the molecular formula C49H46BN2O2 and a molecular weight of 705.73 g/mol.

Molecular Properties

Compound NameCID 174017437
PubChem CID174017437
Molecular FormulaC49H46BN2O2
Molecular Weight705.73 g/mol
Exact Mass705.37
IUPAC Name—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)Oc1ccccc1C3(C)C
InChIInChI=1S/C49H46BN2O2/c1-28-22-31(30-14-13-19-43-46(30)51-37-16-10-12-18-42(37)54-43)45-40(23-28)52(38-25-34-33(24-29(38)2)47(3,4)20-21-48(34,5)6)39-26-35-44(27-36(39)50-45)53-41-17-11-9-15-32(41)49(35,7)8/h9-19,22-27,51H,20-21H2,1-8H3
InChIKeySWQJONDHYJZHBS-UHFFFAOYSA-N
XLogP12.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.73
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174017433
CID 174017433
CID 174017833
CID 174017833
CID 174015799
CID 174015799
CID 174017395
CID 174017395
CID 174017766
CID 174017766
CID 174017358
CID 174017358
CID 174152065
CID 174152065
CID 174017613
CID 174017613
CID 174114824
CID 174114824
CID 174133420
CID 174133420
17-methyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-24,31-dithia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
CID 174125715
CID 174014741
CID 174014741

Frequently Asked Questions

What is the IUPAC name of CID 174017437?
The IUPAC name of CID 174017437 (CID 174017437) is not available.
What is the SMILES notation for CID 174017437?
The canonical SMILES for CID 174017437 is Cc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)Oc1ccccc1C3(C)C.
What is the InChIKey of CID 174017437?
The InChIKey is SWQJONDHYJZHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46BN2O2/c1-28-22-31(30-14-13-19-43-46(30)51-37-16-10-12-18-42(37)54-43)45-40(23-28)52(38-25-34-33(24-29(38)2)47(3,4)20-21-48(34,5)6)39-26-35-44(27-36(39)50-45)53-41-17-11-9-15-32(41)49(35,7)8/h9-19,22-27,51H,20-21H2,1-8H3.
What are the key properties of CID 174017437?
CID 174017437 has a molecular weight of 705.73 g/mol, XLogP of 12.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017437 is sourced from PubChem (CID 174017437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).