CID 163822943

C40H23BBrN3 — CID 163822943

IUPAC—
SMILES[B]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1cc(Br)ccc1-2
InChIInChI=1S/C40H23BBrN3/c41-27-16-19-31-32-20-17-28(42)23-36(32)40(35(31)22-27)33-14-8-7-13-29(33)30-18-15-26(21-34(30)40)39-44-37(24-9-3-1-4-10-24)43-38(45-39)25-11-5-2-6-12-25/h1-23H
InChIKeyXOWRIIGDWARXSI-UHFFFAOYSA-N
MW636.36 g/mol
LogP8.77
Rot. Bonds3

About CID 163822943

CID 163822943 (PubChem CID 163822943) has the molecular formula C40H23BBrN3 and a molecular weight of 636.36 g/mol.

Molecular Properties

Compound NameCID 163822943
PubChem CID163822943
Molecular FormulaC40H23BBrN3
Molecular Weight636.36 g/mol
Exact Mass635.12
IUPAC Name—
SMILES[B]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1cc(Br)ccc1-2
InChIInChI=1S/C40H23BBrN3/c41-27-16-19-31-32-20-17-28(42)23-36(32)40(35(31)22-27)33-14-8-7-13-29(33)30-18-15-26(21-34(30)40)39-44-37(24-9-3-1-4-10-24)43-38(45-39)25-11-5-2-6-12-25/h1-23H
InChIKeyXOWRIIGDWARXSI-UHFFFAOYSA-N
XLogP8.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.36
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-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]-2-yl-1,3,5-triazine
CID 146778446
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937
2-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-2-yl-1,3,5-triazine
CID 134253240

Frequently Asked Questions

What is the IUPAC name of CID 163822943?
The IUPAC name of CID 163822943 (CID 163822943) is not available.
What is the SMILES notation for CID 163822943?
The canonical SMILES for CID 163822943 is [B]c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc31)c1cc(Br)ccc1-2.
What is the InChIKey of CID 163822943?
The InChIKey is XOWRIIGDWARXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23BBrN3/c41-27-16-19-31-32-20-17-28(42)23-36(32)40(35(31)22-27)33-14-8-7-13-29(33)30-18-15-26(21-34(30)40)39-44-37(24-9-3-1-4-10-24)43-38(45-39)25-11-5-2-6-12-25/h1-23H.
What are the key properties of CID 163822943?
CID 163822943 has a molecular weight of 636.36 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163822943 is sourced from PubChem (CID 163822943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).