CID 174114461

C65H55BN3O — CID 174114461

IUPAC—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5Oc5ccccc54)c4c5c6ccccc6ccc5n5c4c2[B]c2cc(C)ccc2-5)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C65H55BN3O/c1-37-21-25-40(26-22-37)67-51-36-47-42(43-33-48-49(35-46(43)65(47,7)8)64(5,6)30-29-63(48,3)4)32-44(51)45-34-56(68-53-17-11-13-19-57(53)70-58-20-14-12-18-54(58)68)60-59-41-16-10-9-15-39(41)24-28-55(59)69-52-27-23-38(2)31-50(52)66-61(45)62(60)69/h9-28,31-36,67H,29-30H2,1-8H3
InChIKeyPNAMYFFYELZUPO-UHFFFAOYSA-N
MW904.99 g/mol
LogP16.16
Rot. Bonds4

About CID 174114461

CID 174114461 (PubChem CID 174114461) has the molecular formula C65H55BN3O and a molecular weight of 904.99 g/mol.

Molecular Properties

Compound NameCID 174114461
PubChem CID174114461
Molecular FormulaC65H55BN3O
Molecular Weight904.99 g/mol
Exact Mass904.44
IUPAC Name—
SMILESCc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5Oc5ccccc54)c4c5c6ccccc6ccc5n5c4c2[B]c2cc(C)ccc2-5)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C65H55BN3O/c1-37-21-25-40(26-22-37)67-51-36-47-42(43-33-48-49(35-46(43)65(47,7)8)64(5,6)30-29-63(48,3)4)32-44(51)45-34-56(68-53-17-11-13-19-57(53)70-58-20-14-12-18-54(58)68)60-59-41-16-10-9-15-39(41)24-28-55(59)69-52-27-23-38(2)31-50(52)66-61(45)62(60)69/h9-28,31-36,67H,29-30H2,1-8H3
InChIKeyPNAMYFFYELZUPO-UHFFFAOYSA-N
XLogP16.16
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174114461 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 174114204
CID 174114204
CID 174114295
CID 174114295
CID 174119428
CID 174119428
CID 174114002
CID 174114002
CID 174114373
CID 174114373
CID 174113646
CID 174113646
CID 174113883
CID 174113883
CID 174114849
CID 174114849
CID 174017892
CID 174017892
CID 174122550
CID 174122550
CID 174114845
CID 174114845
CID 174120893
CID 174120893

Frequently Asked Questions

What is the IUPAC name of CID 174114461?
The IUPAC name of CID 174114461 (CID 174114461) is not available.
What is the SMILES notation for CID 174114461?
The canonical SMILES for CID 174114461 is Cc1ccc(Nc2cc3c(cc2-c2cc(N4c5ccccc5Oc5ccccc54)c4c5c6ccccc6ccc5n5c4c2[B]c2cc(C)ccc2-5)-c2cc4c(cc2C3(C)C)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of CID 174114461?
The InChIKey is PNAMYFFYELZUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H55BN3O/c1-37-21-25-40(26-22-37)67-51-36-47-42(43-33-48-49(35-46(43)65(47,7)8)64(5,6)30-29-63(48,3)4)32-44(51)45-34-56(68-53-17-11-13-19-57(53)70-58-20-14-12-18-54(58)68)60-59-41-16-10-9-15-39(41)24-28-55(59)69-52-27-23-38(2)31-50(52)66-61(45)62(60)69/h9-28,31-36,67H,29-30H2,1-8H3.
What are the key properties of CID 174114461?
CID 174114461 has a molecular weight of 904.99 g/mol, XLogP of 16.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114461 is sourced from PubChem (CID 174114461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).