CID 174127382

C65H55BN3O — CID 174127382

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc(N(c6ccccc6)c6ccccc6)ccc5[B]4)c4c2oc2ccccc24)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C65H55BN3O/c1-63(2,3)39-27-30-41(31-28-39)67-53-38-51-47(45-23-15-17-25-50(45)65(51,7)8)37-48(53)59-60-61-57(58-46-24-16-18-26-56(46)70-62(58)59)49-35-40(64(4,5)6)29-34-54(49)69(61)55-36-44(32-33-52(55)66-60)68(42-19-11-9-12-20-42)43-21-13-10-14-22-43/h9-38,67H,1-8H3
InChIKeyYFWMDQBCQSNKCE-UHFFFAOYSA-N
MW904.99 g/mol
LogP16.43
Rot. Bonds6

About CID 174127382

CID 174127382 (PubChem CID 174127382) has the molecular formula C65H55BN3O and a molecular weight of 904.99 g/mol.

Molecular Properties

Compound NameCID 174127382
PubChem CID174127382
Molecular FormulaC65H55BN3O
Molecular Weight904.99 g/mol
Exact Mass904.44
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc(N(c6ccccc6)c6ccccc6)ccc5[B]4)c4c2oc2ccccc24)-c2ccccc2C3(C)C)cc1
InChIInChI=1S/C65H55BN3O/c1-63(2,3)39-27-30-41(31-28-39)67-53-38-51-47(45-23-15-17-25-50(45)65(51,7)8)37-48(53)59-60-61-57(58-46-24-16-18-26-56(46)70-62(58)59)49-35-40(64(4,5)6)29-34-54(49)69(61)55-36-44(32-33-52(55)66-60)68(42-19-11-9-12-20-42)43-21-13-10-14-22-43/h9-38,67H,1-8H3
InChIKeyYFWMDQBCQSNKCE-UHFFFAOYSA-N
XLogP16.43
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 516.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174127382 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 174126933
CID 174126933
CID 174119886
CID 174119886
CID 174119428
CID 174119428
CID 174120131
CID 174120131
CID 174119926
CID 174119926
CID 174118929
CID 174118929
CID 174113746
CID 174113746
27-tert-butyl-N,N,15-tris(4-tert-butylphenyl)-11,11-dimethyl-32-oxa-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.05,10.016,40.017,22.024,29.030,41.031,39.033,38]hentetraconta-1(40),2(14),3,5,7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),33,35,37-octadecaen-20-amine
CID 174126434
CID 174130753
CID 174130753
CID 174121533
CID 174121533
CID 174127363
CID 174127363
44-tert-butyl-N,N,25-tris(4-tert-butylphenyl)-30,30-dimethyl-9,21-dioxa-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.031,36.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15(20),16,18,22,27,29(37),31,33,35,38,41(46),42,44-henicosaen-18-amine
CID 174126565

Frequently Asked Questions

What is the IUPAC name of CID 174127382?
The IUPAC name of CID 174127382 (CID 174127382) is not available.
What is the SMILES notation for CID 174127382?
The canonical SMILES for CID 174127382 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc(C(C)(C)C)ccc6n5-c5cc(N(c6ccccc6)c6ccccc6)ccc5[B]4)c4c2oc2ccccc24)-c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174127382?
The InChIKey is YFWMDQBCQSNKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H55BN3O/c1-63(2,3)39-27-30-41(31-28-39)67-53-38-51-47(45-23-15-17-25-50(45)65(51,7)8)37-48(53)59-60-61-57(58-46-24-16-18-26-56(46)70-62(58)59)49-35-40(64(4,5)6)29-34-54(49)69(61)55-36-44(32-33-52(55)66-60)68(42-19-11-9-12-20-42)43-21-13-10-14-22-43/h9-38,67H,1-8H3.
What are the key properties of CID 174127382?
CID 174127382 has a molecular weight of 904.99 g/mol, XLogP of 16.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127382 is sourced from PubChem (CID 174127382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).