CID 174130753

C63H66BN2 — CID 174130753

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(c5c6cc(C(C)(C)C)ccc6n6c5c2[B]c2cc(C(C)(C)C)ccc2-6)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C63H66BN2/c1-58(2,3)36-24-28-39(29-25-36)65-49-35-47-46(61(10,11)44-22-18-19-23-45(44)62(47,12)13)34-41(49)54-55-52(40-20-16-17-21-43(40)63(55,14)15)53-42-32-37(59(4,5)6)26-30-50(42)66-51-31-27-38(60(7,8)9)33-48(51)64-56(54)57(53)66/h16-35,65H,1-15H3
InChIKeyOZKSCEPXEPHUFV-UHFFFAOYSA-N
MW862.05 g/mol
LogP15.33
Rot. Bonds3

About CID 174130753

CID 174130753 (PubChem CID 174130753) has the molecular formula C63H66BN2 and a molecular weight of 862.05 g/mol.

Molecular Properties

Compound NameCID 174130753
PubChem CID174130753
Molecular FormulaC63H66BN2
Molecular Weight862.05 g/mol
Exact Mass861.53
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(c5c6cc(C(C)(C)C)ccc6n6c5c2[B]c2cc(C(C)(C)C)ccc2-6)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C63H66BN2/c1-58(2,3)36-24-28-39(29-25-36)65-49-35-47-46(61(10,11)44-22-18-19-23-45(44)62(47,12)13)34-41(49)54-55-52(40-20-16-17-21-43(40)63(55,14)15)53-42-32-37(59(4,5)6)26-30-50(42)66-51-31-27-38(60(7,8)9)33-48(51)64-56(54)57(53)66/h16-35,65H,1-15H3
InChIKeyOZKSCEPXEPHUFV-UHFFFAOYSA-N
XLogP15.33
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.05
LogP ≤ 515.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174118929
CID 174118929
CID 174119287
CID 174119287
CID 174119428
CID 174119428
CID 174119886
CID 174119886
CID 174120893
CID 174120893
CID 174127382
CID 174127382
CID 174114111
CID 174114111
CID 174120383
CID 174120383
CID 174113883
CID 174113883
CID 174113746
CID 174113746
CID 174122455
CID 174122455
CID 174120671
CID 174120671

Frequently Asked Questions

What is the IUPAC name of CID 174130753?
The IUPAC name of CID 174130753 (CID 174130753) is not available.
What is the SMILES notation for CID 174130753?
The canonical SMILES for CID 174130753 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c(c5c6cc(C(C)(C)C)ccc6n6c5c2[B]c2cc(C(C)(C)C)ccc2-6)-c2ccccc2C4(C)C)C(C)(C)c2ccccc2C3(C)C)cc1.
What is the InChIKey of CID 174130753?
The InChIKey is OZKSCEPXEPHUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H66BN2/c1-58(2,3)36-24-28-39(29-25-36)65-49-35-47-46(61(10,11)44-22-18-19-23-45(44)62(47,12)13)34-41(49)54-55-52(40-20-16-17-21-43(40)63(55,14)15)53-42-32-37(59(4,5)6)26-30-50(42)66-51-31-27-38(60(7,8)9)33-48(51)64-56(54)57(53)66/h16-35,65H,1-15H3.
What are the key properties of CID 174130753?
CID 174130753 has a molecular weight of 862.05 g/mol, XLogP of 15.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174130753 is sourced from PubChem (CID 174130753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).