CID 174114952

C54H34BN4O — CID 174114952

IUPAC—
SMILESCc1ccc(Nc2ccccc2-c2cc(-n3c4ccccc4c4ccccc43)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1
InChIInChI=1S/C54H34BN4O/c1-32-23-25-36(26-24-32)56-43-20-10-7-17-37(43)40-29-49(58-45-21-11-8-18-38(45)39-19-9-12-22-46(39)58)51-41-27-34-15-5-6-16-35(34)28-47(41)59-48-31-44-50(30-42(48)55-52(40)53(51)59)60-54(57-44)33-13-3-2-4-14-33/h2-31,56H,1H3
InChIKeyPZIASIVUVYQKKN-UHFFFAOYSA-N
MW765.71 g/mol
LogP12.53
Rot. Bonds5

About CID 174114952

CID 174114952 (PubChem CID 174114952) has the molecular formula C54H34BN4O and a molecular weight of 765.71 g/mol.

Molecular Properties

Compound NameCID 174114952
PubChem CID174114952
Molecular FormulaC54H34BN4O
Molecular Weight765.71 g/mol
Exact Mass765.28
IUPAC Name—
SMILESCc1ccc(Nc2ccccc2-c2cc(-n3c4ccccc4c4ccccc43)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1
InChIInChI=1S/C54H34BN4O/c1-32-23-25-36(26-24-32)56-43-20-10-7-17-37(43)40-29-49(58-45-21-11-8-18-38(45)39-19-9-12-22-46(39)58)51-41-27-34-15-5-6-16-35(34)28-47(41)59-48-31-44-50(30-42(48)55-52(40)53(51)59)60-54(57-44)33-13-3-2-4-14-33/h2-31,56H,1H3
InChIKeyPZIASIVUVYQKKN-UHFFFAOYSA-N
XLogP12.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.71
LogP ≤ 512.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174114922
CID 174114922
CID 174115255
CID 174115255
CID 174114845
CID 174114845
CID 174115151
CID 174115151
CID 174114204
CID 174114204
CID 174113746
CID 174113746
2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 59228349
2-[4-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]-6-methyl-1,3-benzoxazole
CID 143952806
CID 174131617
CID 174131617
5-methyl-2-[4-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228340
CID 174114295
CID 174114295
32-(4-methylphenyl)-6-phenyl-5-oxa-7,11,32-triaza-1-boranonacyclo[16.14.2.02,10.04,8.011,34.012,17.019,24.025,33.026,31]tetratriaconta-2,4(8),6,9,12,14,16,18(34),19,21,23,25(33),26,28,30-pentadecaene
CID 174114967

Frequently Asked Questions

What is the IUPAC name of CID 174114952?
The IUPAC name of CID 174114952 (CID 174114952) is not available.
What is the SMILES notation for CID 174114952?
The canonical SMILES for CID 174114952 is Cc1ccc(Nc2ccccc2-c2cc(-n3c4ccccc4c4ccccc43)c3c4cc5ccccc5cc4n4c3c2[B]c2cc3oc(-c5ccccc5)nc3cc2-4)cc1.
What is the InChIKey of CID 174114952?
The InChIKey is PZIASIVUVYQKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34BN4O/c1-32-23-25-36(26-24-32)56-43-20-10-7-17-37(43)40-29-49(58-45-21-11-8-18-38(45)39-19-9-12-22-46(39)58)51-41-27-34-15-5-6-16-35(34)28-47(41)59-48-31-44-50(30-42(48)55-52(40)53(51)59)60-54(57-44)33-13-3-2-4-14-33/h2-31,56H,1H3.
What are the key properties of CID 174114952?
CID 174114952 has a molecular weight of 765.71 g/mol, XLogP of 12.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114952 is sourced from PubChem (CID 174114952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).