CID 174018023

C65H62BN2O — CID 174018023

IUPAC—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5ccc(-c6ccccc6)cc5)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H62BN2O/c1-40-34-50-52(64(6,7)32-30-62(50,2)3)38-55(40)68-56-36-45(42-20-14-11-15-21-42)35-49(59(56)66-61-60(68)48-37-51-53(39-57(48)69-61)65(8,9)33-31-63(51,4)5)58-47-23-17-16-22-44(47)26-29-54(58)67-46-27-24-43(25-28-46)41-18-12-10-13-19-41/h10-29,34-39,67H,30-33H2,1-9H3
InChIKeyJHRVOEKDZVQYFC-UHFFFAOYSA-N
MW898.04 g/mol
LogP16.78
Rot. Bonds6

About CID 174018023

CID 174018023 (PubChem CID 174018023) has the molecular formula C65H62BN2O and a molecular weight of 898.04 g/mol.

Molecular Properties

Compound NameCID 174018023
PubChem CID174018023
Molecular FormulaC65H62BN2O
Molecular Weight898.04 g/mol
Exact Mass897.50
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5ccc(-c6ccccc6)cc5)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H62BN2O/c1-40-34-50-52(64(6,7)32-30-62(50,2)3)38-55(40)68-56-36-45(42-20-14-11-15-21-42)35-49(59(56)66-61-60(68)48-37-51-53(39-57(48)69-61)65(8,9)33-31-63(51,4)5)58-47-23-17-16-22-44(47)26-29-54(58)67-46-27-24-43(25-28-46)41-18-12-10-13-19-41/h10-29,34-39,67H,30-33H2,1-9H3
InChIKeyJHRVOEKDZVQYFC-UHFFFAOYSA-N
XLogP16.78
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.04
LogP ≤ 516.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174018022
CID 174018022
CID 174018042
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CID 174018267
CID 174018267
CID 174014927
CID 174014927
CID 174018047
CID 174018047
CID 174133044
CID 174133044
CID 174017878
CID 174017878
CID 174017976
CID 174017976
CID 174015783
CID 174015783
CID 174014741
CID 174014741
CID 174017766
CID 174017766
CID 174132991
CID 174132991

Frequently Asked Questions

What is the IUPAC name of CID 174018023?
The IUPAC name of CID 174018023 (CID 174018023) is not available.
What is the SMILES notation for CID 174018023?
The canonical SMILES for CID 174018023 is Cc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5ccc(-c6ccccc6)cc5)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174018023?
The InChIKey is JHRVOEKDZVQYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H62BN2O/c1-40-34-50-52(64(6,7)32-30-62(50,2)3)38-55(40)68-56-36-45(42-20-14-11-15-21-42)35-49(59(56)66-61-60(68)48-37-51-53(39-57(48)69-61)65(8,9)33-31-63(51,4)5)58-47-23-17-16-22-44(47)26-29-54(58)67-46-27-24-43(25-28-46)41-18-12-10-13-19-41/h10-29,34-39,67H,30-33H2,1-9H3.
What are the key properties of CID 174018023?
CID 174018023 has a molecular weight of 898.04 g/mol, XLogP of 16.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018023 is sourced from PubChem (CID 174018023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).