CID 174132160

C46H29B2N3O — CID 174132160

IUPAC—
SMILES[B]C1([B])Oc2cccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)c2-c2ccccc21
InChIInChI=1S/C46H29B2N3O/c47-46(48)40-22-8-7-20-39(40)42-38(21-11-23-41(42)52-46)35-17-10-19-37(29-35)45-50-43(33-26-24-32(25-27-33)30-12-3-1-4-13-30)49-44(51-45)36-18-9-16-34(28-36)31-14-5-2-6-15-31/h1-29H
InChIKeyQVZKGMANGLLQJX-UHFFFAOYSA-N
MW661.38 g/mol
LogP10.38
Rot. Bonds6

About CID 174132160

CID 174132160 (PubChem CID 174132160) has the molecular formula C46H29B2N3O and a molecular weight of 661.38 g/mol.

Molecular Properties

Compound NameCID 174132160
PubChem CID174132160
Molecular FormulaC46H29B2N3O
Molecular Weight661.38 g/mol
Exact Mass661.25
IUPAC Name—
SMILES[B]C1([B])Oc2cccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)c2-c2ccccc21
InChIInChI=1S/C46H29B2N3O/c47-46(48)40-22-8-7-20-39(40)42-38(21-11-23-41(42)52-46)35-17-10-19-37(29-35)45-50-43(33-26-24-32(25-27-33)30-12-3-1-4-13-30)49-44(51-45)36-18-9-16-34(28-36)31-14-5-2-6-15-31/h1-29H
InChIKeyQVZKGMANGLLQJX-UHFFFAOYSA-N
XLogP10.38
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.38
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 139521250
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-phenyl-4-(2-phenylphenyl)-6-(4-spiro[benzo[c]chromene-6,9'-fluorene]-1-ylphenyl)-1,3,5-triazine
CID 142602973
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 159399001
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159255528
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[4-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 171052510
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160653174
2-[3-(11,11-diphenylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 165152200
2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-phenyl-6-[2-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3,5-triazine
CID 157451002
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-yl-1,3,5-triazine
CID 153287675
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
2-(9,9-dimethylfluoren-4-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 146632838

Frequently Asked Questions

What is the IUPAC name of CID 174132160?
The IUPAC name of CID 174132160 (CID 174132160) is not available.
What is the SMILES notation for CID 174132160?
The canonical SMILES for CID 174132160 is [B]C1([B])Oc2cccc(-c3cccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c3)c2-c2ccccc21.
What is the InChIKey of CID 174132160?
The InChIKey is QVZKGMANGLLQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29B2N3O/c47-46(48)40-22-8-7-20-39(40)42-38(21-11-23-41(42)52-46)35-17-10-19-37(29-35)45-50-43(33-26-24-32(25-27-33)30-12-3-1-4-13-30)49-44(51-45)36-18-9-16-34(28-36)31-14-5-2-6-15-31/h1-29H.
What are the key properties of CID 174132160?
CID 174132160 has a molecular weight of 661.38 g/mol, XLogP of 10.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174132160 is sourced from PubChem (CID 174132160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).