CID 174152046

C63H46BN2S2 — CID 174152046

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(sc5ccccc54)c3-c3c4c(cc5c3sc3ccccc35)N3c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c53)[B]4)ccc21
InChIInChI=1S/C63H46BN2S2/c1-61(2)32-33-62(3,4)48-34-36(28-30-45(48)61)65-50-31-29-41-39-18-7-13-26-53(39)67-59(41)55(50)56-57-52(35-42-40-19-8-14-27-54(40)68-60(42)56)66-51-25-12-11-22-46(51)63(47-23-15-24-49(64-57)58(47)66)43-20-9-5-16-37(43)38-17-6-10-21-44(38)63/h5-31,34-35,65H,32-33H2,1-4H3
InChIKeyRLDHVMNXFMSELX-UHFFFAOYSA-N
MW906.02 g/mol
LogP16.30
Rot. Bonds3

About CID 174152046

CID 174152046 (PubChem CID 174152046) has the molecular formula C63H46BN2S2 and a molecular weight of 906.02 g/mol.

Molecular Properties

Compound NameCID 174152046
PubChem CID174152046
Molecular FormulaC63H46BN2S2
Molecular Weight906.02 g/mol
Exact Mass905.32
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc(Nc3ccc4c(sc5ccccc54)c3-c3c4c(cc5c3sc3ccccc35)N3c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c53)[B]4)ccc21
InChIInChI=1S/C63H46BN2S2/c1-61(2)32-33-62(3,4)48-34-36(28-30-45(48)61)65-50-31-29-41-39-18-7-13-26-53(39)67-59(41)55(50)56-57-52(35-42-40-19-8-14-27-54(40)68-60(42)56)66-51-25-12-11-22-46(51)63(47-23-15-24-49(64-57)58(47)66)43-20-9-5-16-37(43)38-17-6-10-21-44(38)63/h5-31,34-35,65H,32-33H2,1-4H3
InChIKeyRLDHVMNXFMSELX-UHFFFAOYSA-N
XLogP16.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.02
LogP ≤ 516.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174015783
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CID 174113421
CID 174015734
CID 174015734
CID 174017423
CID 174017423
CID 174015380
CID 174015380
CID 174014912
CID 174014912
CID 174077741
CID 174077741
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CID 174017489

Frequently Asked Questions

What is the IUPAC name of CID 174152046?
The IUPAC name of CID 174152046 (CID 174152046) is not available.
What is the SMILES notation for CID 174152046?
The canonical SMILES for CID 174152046 is CC1(C)CCC(C)(C)c2cc(Nc3ccc4c(sc5ccccc54)c3-c3c4c(cc5c3sc3ccccc35)N3c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c53)[B]4)ccc21.
What is the InChIKey of CID 174152046?
The InChIKey is RLDHVMNXFMSELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46BN2S2/c1-61(2)32-33-62(3,4)48-34-36(28-30-45(48)61)65-50-31-29-41-39-18-7-13-26-53(39)67-59(41)55(50)56-57-52(35-42-40-19-8-14-27-54(40)68-60(42)56)66-51-25-12-11-22-46(51)63(47-23-15-24-49(64-57)58(47)66)43-20-9-5-16-37(43)38-17-6-10-21-44(38)63/h5-31,34-35,65H,32-33H2,1-4H3.
What are the key properties of CID 174152046?
CID 174152046 has a molecular weight of 906.02 g/mol, XLogP of 16.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174152046 is sourced from PubChem (CID 174152046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).