CID 89138959

C73H52BBrN4 — CID 89138959

IUPAC—
SMILES[B]c1ccc2c(c1)C(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)c1cc(Br)ccc1-2
InChIInChI=1S/C73H52BBrN4/c74-55-41-43-69-70-44-42-56(75)50-72(70)73(71(69)49-55,53-45-65(76(57-25-9-1-10-26-57)58-27-11-2-12-28-58)51-66(46-53)77(59-29-13-3-14-30-59)60-31-15-4-16-32-60)54-47-67(78(61-33-17-5-18-34-61)62-35-19-6-20-36-62)52-68(48-54)79(63-37-21-7-22-38-63)64-39-23-8-24-40-64/h1-52H
InChIKeyIWBJVPTUGAOXTD-UHFFFAOYSA-N
MW1075.96 g/mol
LogP19.49
Rot. Bonds14

About CID 89138959

CID 89138959 (PubChem CID 89138959) has the molecular formula C73H52BBrN4 and a molecular weight of 1075.96 g/mol.

Molecular Properties

Compound NameCID 89138959
PubChem CID89138959
Molecular FormulaC73H52BBrN4
Molecular Weight1075.96 g/mol
Exact Mass1074.35
IUPAC Name—
SMILES[B]c1ccc2c(c1)C(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)c1cc(Br)ccc1-2
InChIInChI=1S/C73H52BBrN4/c74-55-41-43-69-70-44-42-56(75)50-72(70)73(71(69)49-55,53-45-65(76(57-25-9-1-10-26-57)58-27-11-2-12-28-58)51-66(46-53)77(59-29-13-3-14-30-59)60-31-15-4-16-32-60)54-47-67(78(61-33-17-5-18-34-61)62-35-19-6-20-36-62)52-68(48-54)79(63-37-21-7-22-38-63)64-39-23-8-24-40-64/h1-52H
InChIKeyIWBJVPTUGAOXTD-UHFFFAOYSA-N
XLogP19.49
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.96
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 89138959 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-N,N,9,9-tetraphenylfluoren-2-amine
CID 118632342
5-[9-[3,5-bis(N-phenylanilino)phenyl]-2,7-ditert-butylfluoren-9-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 58141937
5-bromo-1-N,3-N-bis(9,9-diphenylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 88867924
CID 89138178
CID 89138178
1-N,3-N,5-N-tris(9,9-diphenylfluoren-2-yl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 132601190
N-[4-[2,7-dibromo-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59398831
2-bromo-9,9'-spirobi[fluorene];1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 162199805
1-N,3-N-bis(3-bromophenyl)-1-N,3-N-bis(3,5-diphenylphenyl)-5-(9-phenylfluoren-9-yl)benzene-1,3-diamine
CID 169282162
4-[9-(4-aminophenyl)-2,7-dibromofluoren-9-yl]aniline;aniline;2,7-dibromofluoren-9-one;4-[2,7-dibromo-9-[4-(N-phenylanilino)phenyl]fluoren-9-yl]-N,N-diphenylaniline;iodobenzene
CID 159922622
7-bromo-9-cyclopenta-1,3-dien-1-yl-N,N,9-triphenylfluoren-2-amine
CID 144990340
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
1-N,3-N-diphenyl-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 130266146

Frequently Asked Questions

What is the IUPAC name of CID 89138959?
The IUPAC name of CID 89138959 (CID 89138959) is not available.
What is the SMILES notation for CID 89138959?
The canonical SMILES for CID 89138959 is [B]c1ccc2c(c1)C(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)(c1cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c1)c1cc(Br)ccc1-2.
What is the InChIKey of CID 89138959?
The InChIKey is IWBJVPTUGAOXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H52BBrN4/c74-55-41-43-69-70-44-42-56(75)50-72(70)73(71(69)49-55,53-45-65(76(57-25-9-1-10-26-57)58-27-11-2-12-28-58)51-66(46-53)77(59-29-13-3-14-30-59)60-31-15-4-16-32-60)54-47-67(78(61-33-17-5-18-34-61)62-35-19-6-20-36-62)52-68(48-54)79(63-37-21-7-22-38-63)64-39-23-8-24-40-64/h1-52H.
What are the key properties of CID 89138959?
CID 89138959 has a molecular weight of 1075.96 g/mol, XLogP of 19.49, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89138959 is sourced from PubChem (CID 89138959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).