CID 174122668

C63H48BN4OS — CID 174122668

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc4nc(-c6ccccc6)n(-c6ccccc6)c4cc2-5)sc2cc(C(C)(C)C)ccc23)cc1
InChIInChI=1S/C63H48BN4OS/c1-62(2,3)37-21-24-39(25-22-37)65-50-30-48-42-26-23-38(63(4,5)6)29-57(42)70-58(48)33-45(50)43-27-28-44-46-32-56-47(41-19-13-14-20-55(41)69-56)31-52(46)68-53-35-54-51(34-49(53)64-59(43)60(44)68)66-61(36-15-9-7-10-16-36)67(54)40-17-11-8-12-18-40/h7-35,65H,1-6H3
InChIKeyXAYUSNPVIYKCIA-UHFFFAOYSA-N
MW919.98 g/mol
LogP16.03
Rot. Bonds5

About CID 174122668

CID 174122668 (PubChem CID 174122668) has the molecular formula C63H48BN4OS and a molecular weight of 919.98 g/mol.

Molecular Properties

Compound NameCID 174122668
PubChem CID174122668
Molecular FormulaC63H48BN4OS
Molecular Weight919.98 g/mol
Exact Mass919.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc4nc(-c6ccccc6)n(-c6ccccc6)c4cc2-5)sc2cc(C(C)(C)C)ccc23)cc1
InChIInChI=1S/C63H48BN4OS/c1-62(2,3)37-21-24-39(25-22-37)65-50-30-48-42-26-23-38(63(4,5)6)29-57(42)70-58(48)33-45(50)43-27-28-44-46-32-56-47(41-19-13-14-20-55(41)69-56)31-52(46)68-53-35-54-51(34-49(53)64-59(43)60(44)68)66-61(36-15-9-7-10-16-36)67(54)40-17-11-8-12-18-40/h7-35,65H,1-6H3
InChIKeyXAYUSNPVIYKCIA-UHFFFAOYSA-N
XLogP16.03
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.98
LogP ≤ 516.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 174122668 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 174122499
CID 174122499
CID 174122468
CID 174122468
CID 174123026
CID 174123026
CID 174122955
CID 174122955
CID 174122534
CID 174122534
CID 174122238
CID 174122238
CID 174127822
CID 174127822
CID 174122322
CID 174122322
CID 174122455
CID 174122455
CID 174122030
CID 174122030
26-(4-tert-butylphenyl)-19,20-diphenyl-36-oxa-11-thia-15,19,21,26-tetraza-25-boradodecacyclo[23.17.2.02,14.04,12.05,10.015,43.016,24.018,22.027,39.029,37.030,35.040,44]tetratetraconta-1(43),2(14),3,5,7,9,12,16,18(22),20,23,27(39),28,30,32,34,37,40(44),41-nonadecaene
CID 174122912
CID 174120481
CID 174120481

Frequently Asked Questions

What is the IUPAC name of CID 174122668?
The IUPAC name of CID 174122668 (CID 174122668) is not available.
What is the SMILES notation for CID 174122668?
The canonical SMILES for CID 174122668 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6oc7ccccc7c6cc5n5c4c2[B]c2cc4nc(-c6ccccc6)n(-c6ccccc6)c4cc2-5)sc2cc(C(C)(C)C)ccc23)cc1.
What is the InChIKey of CID 174122668?
The InChIKey is XAYUSNPVIYKCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H48BN4OS/c1-62(2,3)37-21-24-39(25-22-37)65-50-30-48-42-26-23-38(63(4,5)6)29-57(42)70-58(48)33-45(50)43-27-28-44-46-32-56-47(41-19-13-14-20-55(41)69-56)31-52(46)68-53-35-54-51(34-49(53)64-59(43)60(44)68)66-61(36-15-9-7-10-16-36)67(54)40-17-11-8-12-18-40/h7-35,65H,1-6H3.
What are the key properties of CID 174122668?
CID 174122668 has a molecular weight of 919.98 g/mol, XLogP of 16.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122668 is sourced from PubChem (CID 174122668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).