CID 174114612

C49H39BN3O — CID 174114612

IUPAC—
SMILESCCCCCc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n4c3c2[B]c2oc3ccccc3c2-4)cc1
InChIInChI=1S/C49H39BN3O/c1-2-3-6-17-33-28-30-34(31-29-33)51-41-25-14-11-22-37(41)40-32-43(52(35-18-7-4-8-19-35)36-20-9-5-10-21-36)45-38-23-12-15-26-42(38)53-47-39-24-13-16-27-44(39)54-49(47)50-46(40)48(45)53/h4-5,7-16,18-32,51H,2-3,6,17H2,1H3
InChIKeyIJLADZFNKUHUDR-UHFFFAOYSA-N
MW696.68 g/mol
LogP12.11
Rot. Bonds10

About CID 174114612

CID 174114612 (PubChem CID 174114612) has the molecular formula C49H39BN3O and a molecular weight of 696.68 g/mol.

Molecular Properties

Compound NameCID 174114612
PubChem CID174114612
Molecular FormulaC49H39BN3O
Molecular Weight696.68 g/mol
Exact Mass696.32
IUPAC Name—
SMILESCCCCCc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n4c3c2[B]c2oc3ccccc3c2-4)cc1
InChIInChI=1S/C49H39BN3O/c1-2-3-6-17-33-28-30-34(31-29-33)51-41-25-14-11-22-37(41)40-32-43(52(35-18-7-4-8-19-35)36-20-9-5-10-21-36)45-38-23-12-15-26-42(38)53-47-39-24-13-16-27-44(39)54-49(47)50-46(40)48(45)53/h4-5,7-16,18-32,51H,2-3,6,17H2,1H3
InChIKeyIJLADZFNKUHUDR-UHFFFAOYSA-N
XLogP12.11
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.68
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174114612 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

CID 174017614
CID 174017614
CID 174124668
CID 174124668
CID 174114058
CID 174114058
CID 174114845
CID 174114845
CID 174114111
CID 174114111
CID 174124422
CID 174124422
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
CID 174115255
CID 174115255
N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methyl-N-phenylaniline;N,N-diphenyldibenzofuran-2-amine;N,N,9-triphenylcarbazol-3-amine
CID 158067519
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815

Frequently Asked Questions

What is the IUPAC name of CID 174114612?
The IUPAC name of CID 174114612 (CID 174114612) is not available.
What is the SMILES notation for CID 174114612?
The canonical SMILES for CID 174114612 is CCCCCc1ccc(Nc2ccccc2-c2cc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n4c3c2[B]c2oc3ccccc3c2-4)cc1.
What is the InChIKey of CID 174114612?
The InChIKey is IJLADZFNKUHUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39BN3O/c1-2-3-6-17-33-28-30-34(31-29-33)51-41-25-14-11-22-37(41)40-32-43(52(35-18-7-4-8-19-35)36-20-9-5-10-21-36)45-38-23-12-15-26-42(38)53-47-39-24-13-16-27-44(39)54-49(47)50-46(40)48(45)53/h4-5,7-16,18-32,51H,2-3,6,17H2,1H3.
What are the key properties of CID 174114612?
CID 174114612 has a molecular weight of 696.68 g/mol, XLogP of 12.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114612 is sourced from PubChem (CID 174114612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).