CID 174114849

C60H56BN2O — CID 174114849

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5ccccc5)c5c6ccccc6n6c5c3[B]c3cc5oc(-c7ccccc7)cc5cc3-6)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C60H56BN2O/c1-57(2)25-26-58(3,4)45-31-39(23-24-44(45)57)62-49-34-47-46(59(5,6)27-28-60(47,7)8)33-42(49)43-32-41(36-17-11-9-12-18-36)54-40-21-15-16-22-50(40)63-51-29-38-30-52(37-19-13-10-14-20-37)64-53(38)35-48(51)61-55(43)56(54)63/h9-24,29-35,62H,25-28H2,1-8H3
InChIKeyVHPZZMZMDCHVAD-UHFFFAOYSA-N
MW831.93 g/mol
LogP14.94
Rot. Bonds5

About CID 174114849

CID 174114849 (PubChem CID 174114849) has the molecular formula C60H56BN2O and a molecular weight of 831.93 g/mol.

Molecular Properties

Compound NameCID 174114849
PubChem CID174114849
Molecular FormulaC60H56BN2O
Molecular Weight831.93 g/mol
Exact Mass831.45
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5ccccc5)c5c6ccccc6n6c5c3[B]c3cc5oc(-c7ccccc7)cc5cc3-6)C(C)(C)CCC4(C)C)ccc21
InChIInChI=1S/C60H56BN2O/c1-57(2)25-26-58(3,4)45-31-39(23-24-44(45)57)62-49-34-47-46(59(5,6)27-28-60(47,7)8)33-42(49)43-32-41(36-17-11-9-12-18-36)54-40-21-15-16-22-50(40)63-51-29-38-30-52(37-19-13-10-14-20-37)64-53(38)35-48(51)61-55(43)56(54)63/h9-24,29-35,62H,25-28H2,1-8H3
InChIKeyVHPZZMZMDCHVAD-UHFFFAOYSA-N
XLogP14.94
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.93
LogP ≤ 514.94
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 174115151
CID 174115151
CID 174113421
CID 174113421
CID 174114845
CID 174114845
CID 174113646
CID 174113646
CID 174122550
CID 174122550
CID 174115255
CID 174115255
CID 174114150
CID 174114150
CID 174114204
CID 174114204
CID 174114295
CID 174114295
CID 174113438
CID 174113438
CID 174113633
CID 174113633
CID 174018386
CID 174018386

Frequently Asked Questions

What is the IUPAC name of CID 174114849?
The IUPAC name of CID 174114849 (CID 174114849) is not available.
What is the SMILES notation for CID 174114849?
The canonical SMILES for CID 174114849 is CC1(C)CCC(C)(C)c2cc(Nc3cc4c(cc3-c3cc(-c5ccccc5)c5c6ccccc6n6c5c3[B]c3cc5oc(-c7ccccc7)cc5cc3-6)C(C)(C)CCC4(C)C)ccc21.
What is the InChIKey of CID 174114849?
The InChIKey is VHPZZMZMDCHVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56BN2O/c1-57(2)25-26-58(3,4)45-31-39(23-24-44(45)57)62-49-34-47-46(59(5,6)27-28-60(47,7)8)33-42(49)43-32-41(36-17-11-9-12-18-36)54-40-21-15-16-22-50(40)63-51-29-38-30-52(37-19-13-10-14-20-37)64-53(38)35-48(51)61-55(43)56(54)63/h9-24,29-35,62H,25-28H2,1-8H3.
What are the key properties of CID 174114849?
CID 174114849 has a molecular weight of 831.93 g/mol, XLogP of 14.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114849 is sourced from PubChem (CID 174114849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).