CID 169131625

C33H30BN3O2P — CID 169131625

IUPAC—
SMILESCC(C)(P)C(C)(C)O[B]c1ccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c2c1
InChIInChI=1S/C33H30BN3O2P/c1-32(2,33(3,4)40)39-34-23-18-19-27-26(20-23)24-16-11-17-25(28(24)38-27)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22/h5-20H,40H2,1-4H3
InChIKeyYIFIDZAICKMHDR-UHFFFAOYSA-N
MW542.41 g/mol
LogP7.47
Rot. Bonds7

About CID 169131625

CID 169131625 (PubChem CID 169131625) has the molecular formula C33H30BN3O2P and a molecular weight of 542.41 g/mol.

Molecular Properties

Compound NameCID 169131625
PubChem CID169131625
Molecular FormulaC33H30BN3O2P
Molecular Weight542.41 g/mol
Exact Mass542.22
IUPAC Name—
SMILESCC(C)(P)C(C)(C)O[B]c1ccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c2c1
InChIInChI=1S/C33H30BN3O2P/c1-32(2,33(3,4)40)39-34-23-18-19-27-26(20-23)24-16-11-17-25(28(24)38-27)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22/h5-20H,40H2,1-4H3
InChIKeyYIFIDZAICKMHDR-UHFFFAOYSA-N
XLogP7.47
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.41
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-[4-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850254
2-(8-chlorodibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146651147
2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 139441684
2-dibenzofuran-4-yl-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-2-yl)-1,3,5-triazine
CID 166952322
2-dibenzofuran-4-yl-4-[3-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 164723720
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 159485403
2,4-diphenyl-6-[3-[8-(3-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 118651034
2,4-diphenyl-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 166952873
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 164723679

Frequently Asked Questions

What is the IUPAC name of CID 169131625?
The IUPAC name of CID 169131625 (CID 169131625) is not available.
What is the SMILES notation for CID 169131625?
The canonical SMILES for CID 169131625 is CC(C)(P)C(C)(C)O[B]c1ccc2oc3c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cccc3c2c1.
What is the InChIKey of CID 169131625?
The InChIKey is YIFIDZAICKMHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BN3O2P/c1-32(2,33(3,4)40)39-34-23-18-19-27-26(20-23)24-16-11-17-25(28(24)38-27)31-36-29(21-12-7-5-8-13-21)35-30(37-31)22-14-9-6-10-15-22/h5-20H,40H2,1-4H3.
What are the key properties of CID 169131625?
CID 169131625 has a molecular weight of 542.41 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169131625 is sourced from PubChem (CID 169131625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).