CID 58131747

C39H31BNO2 — CID 58131747

IUPAC—
SMILESCC1(C)c2cc(O[B]O)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C39H31BNO2/c1-39(2)37-25-33(21-23-35(37)36-24-22-34(43-40-42)26-38(36)39)41(31-17-13-29(14-18-31)27-9-5-3-6-10-27)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26,42H,1-2H3
InChIKeyAEMMJPSWFALDIF-UHFFFAOYSA-N
MW556.49 g/mol
LogP9.70
Rot. Bonds7

About CID 58131747

CID 58131747 (PubChem CID 58131747) has the molecular formula C39H31BNO2 and a molecular weight of 556.49 g/mol.

Molecular Properties

Compound NameCID 58131747
PubChem CID58131747
Molecular FormulaC39H31BNO2
Molecular Weight556.49 g/mol
Exact Mass556.24
IUPAC Name—
SMILESCC1(C)c2cc(O[B]O)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C39H31BNO2/c1-39(2)37-25-33(21-23-35(37)36-24-22-34(43-40-42)26-38(36)39)41(31-17-13-29(14-18-31)27-9-5-3-6-10-27)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26,42H,1-2H3
InChIKeyAEMMJPSWFALDIF-UHFFFAOYSA-N
XLogP9.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 59.70
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

9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
2-N,2-N,7-N,7-N-tetrakis(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine
CID 20759573
N-(9,9-dimethyl-7-phenylfluoren-2-yl)-N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-7-phenylfluoren-2-amine
CID 118428449
CID 159683366
CID 159683366
9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 131994094
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
11,11,12,12-tetramethyl-2-N,2-N,9-N,9-N-tetrakis(4-phenylphenyl)indeno[2,1-a]fluorene-2,9-diamine
CID 89308295
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
N-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 118500262

Frequently Asked Questions

What is the IUPAC name of CID 58131747?
The IUPAC name of CID 58131747 (CID 58131747) is not available.
What is the SMILES notation for CID 58131747?
The canonical SMILES for CID 58131747 is CC1(C)c2cc(O[B]O)ccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of CID 58131747?
The InChIKey is AEMMJPSWFALDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BNO2/c1-39(2)37-25-33(21-23-35(37)36-24-22-34(43-40-42)26-38(36)39)41(31-17-13-29(14-18-31)27-9-5-3-6-10-27)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-26,42H,1-2H3.
What are the key properties of CID 58131747?
CID 58131747 has a molecular weight of 556.49 g/mol, XLogP of 9.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58131747 is sourced from PubChem (CID 58131747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).