CID 174018606

C64H42BN2O — CID 174018606

IUPAC—
SMILES[B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)cc(-c3ccc4c(oc5cc6ccccc6cc54)c3Nc3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C64H42BN2O/c1-5-15-42(16-6-1)46-25-30-52(31-26-46)66-63-54(34-35-55-56-37-48-23-13-14-24-49(48)41-61(56)68-64(55)63)57-38-51(45-21-11-4-12-22-45)40-60-62(57)65-58-39-50(44-19-9-3-10-20-44)29-36-59(58)67(60)53-32-27-47(28-33-53)43-17-7-2-8-18-43/h1-41,66H
InChIKeyRBPNZXATRMFFLI-UHFFFAOYSA-N
MW865.87 g/mol
LogP16.26
Rot. Bonds8

About CID 174018606

CID 174018606 (PubChem CID 174018606) has the molecular formula C64H42BN2O and a molecular weight of 865.87 g/mol.

Molecular Properties

Compound NameCID 174018606
PubChem CID174018606
Molecular FormulaC64H42BN2O
Molecular Weight865.87 g/mol
Exact Mass865.34
IUPAC Name—
SMILES[B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)cc(-c3ccc4c(oc5cc6ccccc6cc54)c3Nc3ccc(-c4ccccc4)cc3)c21
InChIInChI=1S/C64H42BN2O/c1-5-15-42(16-6-1)46-25-30-52(31-26-46)66-63-54(34-35-55-56-37-48-23-13-14-24-49(48)41-61(56)68-64(55)63)57-38-51(45-21-11-4-12-22-45)40-60-62(57)65-58-39-50(44-19-9-3-10-20-44)29-36-59(58)67(60)53-32-27-47(28-33-53)43-17-7-2-8-18-43/h1-41,66H
InChIKeyRBPNZXATRMFFLI-UHFFFAOYSA-N
XLogP16.26
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.87
LogP ≤ 516.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174018606 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 174016268
CID 174016268
CID 174017130
CID 174017130
CID 174018290
CID 174018290
N,2-diphenylnaphtho[2,3-b][1]benzofuran-6-amine
CID 126550567
CID 174014741
CID 174014741
CID 174133062
CID 174133062
CID 174017878
CID 174017878
CID 174017423
CID 174017423
4-(4,8-diphenyldibenzofuran-2-yl)-N-phenylaniline
CID 164934450
CID 174018064
CID 174018064
11-dibenzofuran-4-yl-4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 164941566
10-dibenzofuran-2-yl-4,17-diphenyl-13-(4-phenylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008010

Frequently Asked Questions

What is the IUPAC name of CID 174018606?
The IUPAC name of CID 174018606 (CID 174018606) is not available.
What is the SMILES notation for CID 174018606?
The canonical SMILES for CID 174018606 is [B]1c2cc(-c3ccccc3)ccc2N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccccc3)cc(-c3ccc4c(oc5cc6ccccc6cc54)c3Nc3ccc(-c4ccccc4)cc3)c21.
What is the InChIKey of CID 174018606?
The InChIKey is RBPNZXATRMFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42BN2O/c1-5-15-42(16-6-1)46-25-30-52(31-26-46)66-63-54(34-35-55-56-37-48-23-13-14-24-49(48)41-61(56)68-64(55)63)57-38-51(45-21-11-4-12-22-45)40-60-62(57)65-58-39-50(44-19-9-3-10-20-44)29-36-59(58)67(60)53-32-27-47(28-33-53)43-17-7-2-8-18-43/h1-41,66H.
What are the key properties of CID 174018606?
CID 174018606 has a molecular weight of 865.87 g/mol, XLogP of 16.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018606 is sourced from PubChem (CID 174018606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).