CID 174017833

C44H28BN2O — CID 174017833

IUPAC—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N1c3ccccc3C3(c4ccccc4-c4ccccc43)c3cccc(c31)[B]2
InChIInChI=1S/C44H28BN2O/c1-26-24-30(29-14-10-23-40-42(29)46-36-20-7-9-22-39(36)48-40)41-38(25-26)47-37-21-8-6-17-33(37)44(34-18-11-19-35(45-41)43(34)47)31-15-4-2-12-27(31)28-13-3-5-16-32(28)44/h2-25,46H,1H3
InChIKeyWMNYWXZAFUKSSK-UHFFFAOYSA-N
MW611.53 g/mol
LogP9.63
Rot. Bonds1

About CID 174017833

CID 174017833 (PubChem CID 174017833) has the molecular formula C44H28BN2O and a molecular weight of 611.53 g/mol.

Molecular Properties

Compound NameCID 174017833
PubChem CID174017833
Molecular FormulaC44H28BN2O
Molecular Weight611.53 g/mol
Exact Mass611.23
IUPAC Name—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N1c3ccccc3C3(c4ccccc4-c4ccccc43)c3cccc(c31)[B]2
InChIInChI=1S/C44H28BN2O/c1-26-24-30(29-14-10-23-40-42(29)46-36-20-7-9-22-39(36)48-40)41-38(25-26)47-37-21-8-6-17-33(37)44(34-18-11-19-35(45-41)43(34)47)31-15-4-2-12-27(31)28-13-3-5-16-32(28)44/h2-25,46H,1H3
InChIKeyWMNYWXZAFUKSSK-UHFFFAOYSA-N
XLogP9.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174017437
CID 174017437
CID 174017489
CID 174017489
CID 174017549
CID 174017549
CID 174018468
CID 174018468
spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-anthracene]-9'-one
CID 164809024
CID 174018477
CID 174018477
5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]
CID 123954219
CID 174017433
CID 174017433
17-methyl-27,27-diphenyl-9-oxa-2,20-diaza-1-boranonacyclo[17.13.1.12,10.120,28.03,8.015,33.021,26.014,35.032,34]pentatriaconta-3,5,7,10,12,14(35),15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 174017831
CID 174017578
CID 174017578
CID 174017519
CID 174017519
CID 174017976
CID 174017976

Frequently Asked Questions

What is the IUPAC name of CID 174017833?
The IUPAC name of CID 174017833 (CID 174017833) is not available.
What is the SMILES notation for CID 174017833?
The canonical SMILES for CID 174017833 is Cc1cc(-c2cccc3c2Nc2ccccc2O3)c2c(c1)N1c3ccccc3C3(c4ccccc4-c4ccccc43)c3cccc(c31)[B]2.
What is the InChIKey of CID 174017833?
The InChIKey is WMNYWXZAFUKSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN2O/c1-26-24-30(29-14-10-23-40-42(29)46-36-20-7-9-22-39(36)48-40)41-38(25-26)47-37-21-8-6-17-33(37)44(34-18-11-19-35(45-41)43(34)47)31-15-4-2-12-27(31)28-13-3-5-16-32(28)44/h2-25,46H,1H3.
What are the key properties of CID 174017833?
CID 174017833 has a molecular weight of 611.53 g/mol, XLogP of 9.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017833 is sourced from PubChem (CID 174017833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).