CID 157185786

C92H82BrN3 — CID 157185786

IUPAC—
SMILESBrc1ccc(-c2ccccn2)cc1.C#CC.CC1(C)c2ccccc2-c2ccc(Cc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccccn4)cc3)cc21.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C44H34N2.C34H28.C11H8BrN.C3H4.4H2/c1-44(2)41-13-7-6-12-39(41)40-28-27-38(30-42(40)44)46(37-25-21-35(22-26-37)43-14-8-9-29-45-43)36-23-19-34(20-24-36)33-17-15-32(16-18-33)31-10-4-3-5-11-31;1-34(2)32-11-7-6-10-30(32)31-21-14-25(23-33(31)34)22-24-12-15-27(16-13-24)29-19-17-28(18-20-29)26-8-4-3-5-9-26;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-3-2;;;;/h3-30H,1-2H3;3-21,23H,22H2,1-2H3;1-8H;1H,2H3;4*1H/i;;;;3*1+1D;1+1
InChIKeyAPCHQUUVQCTCKS-PEGDMJMCSA-N
MW1316.64 g/mol
LogP25.91
Rot. Bonds11

About CID 157185786

CID 157185786 (PubChem CID 157185786) has the molecular formula C92H82BrN3 and a molecular weight of 1316.64 g/mol.

Molecular Properties

Compound NameCID 157185786
PubChem CID157185786
Molecular FormulaC92H82BrN3
Molecular Weight1316.64 g/mol
Exact Mass1314.61
IUPAC Name—
SMILESBrc1ccc(-c2ccccn2)cc1.C#CC.CC1(C)c2ccccc2-c2ccc(Cc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccccn4)cc3)cc21.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C44H34N2.C34H28.C11H8BrN.C3H4.4H2/c1-44(2)41-13-7-6-12-39(41)40-28-27-38(30-42(40)44)46(37-25-21-35(22-26-37)43-14-8-9-29-45-43)36-23-19-34(20-24-36)33-17-15-32(16-18-33)31-10-4-3-5-11-31;1-34(2)32-11-7-6-10-30(32)31-21-14-25(23-33(31)34)22-24-12-15-27(16-13-24)29-19-17-28(18-20-29)26-8-4-3-5-9-26;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-3-2;;;;/h3-30H,1-2H3;3-21,23H,22H2,1-2H3;1-8H;1H,2H3;4*1H/i;;;;3*1+1D;1+1
InChIKeyAPCHQUUVQCTCKS-PEGDMJMCSA-N
XLogP25.91
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.64
LogP ≤ 525.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 157185786 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

N,N-bis(4-bromophenyl)-3-(9,9-dimethylfluoren-2-yl)-4-(4-phenylphenyl)aniline
CID 153294011
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 118146254
4-N,4-N-bis(9,9-dimethylfluoren-2-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 23561786
2-(4-bromophenyl)-9,9'-spirobi[fluorene];1-phenyl-4-[(4-phenylphenyl)methyl]benzene;4-phenyl-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]aniline
CID 161198926
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424
2-[(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethyl-7-phenylfluorene
CID 157190437
[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]methanethiol
CID 164745620
1-bromo-4-(4-bromophenyl)benzene;N-[4-(4-bromophenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 158338012
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 158242505
N-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;4-(4-bromophenyl)-2,6-bis(4-phenylphenyl)pyrimidine;N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 161150395
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
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-phenylaniline
CID 59757697

Frequently Asked Questions

What is the IUPAC name of CID 157185786?
The IUPAC name of CID 157185786 (CID 157185786) is not available.
What is the SMILES notation for CID 157185786?
The canonical SMILES for CID 157185786 is Brc1ccc(-c2ccccn2)cc1.C#CC.CC1(C)c2ccccc2-c2ccc(Cc3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccccn4)cc3)cc21.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157185786?
The InChIKey is APCHQUUVQCTCKS-PEGDMJMCSA-N. The full InChI is InChI=1S/C44H34N2.C34H28.C11H8BrN.C3H4.4H2/c1-44(2)41-13-7-6-12-39(41)40-28-27-38(30-42(40)44)46(37-25-21-35(22-26-37)43-14-8-9-29-45-43)36-23-19-34(20-24-36)33-17-15-32(16-18-33)31-10-4-3-5-11-31;1-34(2)32-11-7-6-10-30(32)31-21-14-25(23-33(31)34)22-24-12-15-27(16-13-24)29-19-17-28(18-20-29)26-8-4-3-5-9-26;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-3-2;;;;/h3-30H,1-2H3;3-21,23H,22H2,1-2H3;1-8H;1H,2H3;4*1H/i;;;;3*1+1D;1+1.
What are the key properties of CID 157185786?
CID 157185786 has a molecular weight of 1316.64 g/mol, XLogP of 25.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157185786 is sourced from PubChem (CID 157185786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).