CID 174119287

C69H65BN3 — CID 174119287

IUPAC—
SMILESCn1c(-c2ccccc2)cc2cc3c(cc21)-n1c2cc4c(cc2c2c5c(c(-c6cc7c(cc6Nc6ccc(C(C)(C)C)cc6)C(C)(C)c6ccccc6-7)c(c21)[B]3)C(C)(C)c1ccccc1-5)C(C)(C)CCC4(C)C
InChIInChI=1S/C69H65BN3/c1-65(2,3)41-26-28-42(29-27-41)71-54-36-50-45(43-22-16-18-24-48(43)68(50,8)9)34-46(54)61-62-59(44-23-17-19-25-49(44)69(62,10)11)60-47-35-51-52(67(6,7)31-30-66(51,4)5)37-57(47)73-58-38-56-40(32-53(58)70-63(61)64(60)73)33-55(72(56)12)39-20-14-13-15-21-39/h13-29,32-38,71H,30-31H2,1-12H3
InChIKeyQPRJZLVRHFGWJM-UHFFFAOYSA-N
MW947.11 g/mol
LogP16.58
Rot. Bonds4

About CID 174119287

CID 174119287 (PubChem CID 174119287) has the molecular formula C69H65BN3 and a molecular weight of 947.11 g/mol.

Molecular Properties

Compound NameCID 174119287
PubChem CID174119287
Molecular FormulaC69H65BN3
Molecular Weight947.11 g/mol
Exact Mass946.53
IUPAC Name—
SMILESCn1c(-c2ccccc2)cc2cc3c(cc21)-n1c2cc4c(cc2c2c5c(c(-c6cc7c(cc6Nc6ccc(C(C)(C)C)cc6)C(C)(C)c6ccccc6-7)c(c21)[B]3)C(C)(C)c1ccccc1-5)C(C)(C)CCC4(C)C
InChIInChI=1S/C69H65BN3/c1-65(2,3)41-26-28-42(29-27-41)71-54-36-50-45(43-22-16-18-24-48(43)68(50,8)9)34-46(54)61-62-59(44-23-17-19-25-49(44)69(62,10)11)60-47-35-51-52(67(6,7)31-30-66(51,4)5)37-57(47)73-58-38-56-40(32-53(58)70-63(61)64(60)73)33-55(72(56)12)39-20-14-13-15-21-39/h13-29,32-38,71H,30-31H2,1-12H3
InChIKeyQPRJZLVRHFGWJM-UHFFFAOYSA-N
XLogP16.58
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.11
LogP ≤ 516.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 174119287 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 174120893
CID 174120893
CID 174113883
CID 174113883
CID 174130753
CID 174130753
CID 174120131
CID 174120131
CID 174121676
CID 174121676
CID 174119428
CID 174119428
CID 174122030
CID 174122030
CID 174121718
CID 174121718
CID 174118929
CID 174118929
CID 174114150
CID 174114150
CID 174122550
CID 174122550
CID 174122733
CID 174122733

Frequently Asked Questions

What is the IUPAC name of CID 174119287?
The IUPAC name of CID 174119287 (CID 174119287) is not available.
What is the SMILES notation for CID 174119287?
The canonical SMILES for CID 174119287 is Cn1c(-c2ccccc2)cc2cc3c(cc21)-n1c2cc4c(cc2c2c5c(c(-c6cc7c(cc6Nc6ccc(C(C)(C)C)cc6)C(C)(C)c6ccccc6-7)c(c21)[B]3)C(C)(C)c1ccccc1-5)C(C)(C)CCC4(C)C.
What is the InChIKey of CID 174119287?
The InChIKey is QPRJZLVRHFGWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN3/c1-65(2,3)41-26-28-42(29-27-41)71-54-36-50-45(43-22-16-18-24-48(43)68(50,8)9)34-46(54)61-62-59(44-23-17-19-25-49(44)69(62,10)11)60-47-35-51-52(67(6,7)31-30-66(51,4)5)37-57(47)73-58-38-56-40(32-53(58)70-63(61)64(60)73)33-55(72(56)12)39-20-14-13-15-21-39/h13-29,32-38,71H,30-31H2,1-12H3.
What are the key properties of CID 174119287?
CID 174119287 has a molecular weight of 947.11 g/mol, XLogP of 16.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174119287 is sourced from PubChem (CID 174119287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).