CID 174123049

C60H48BN2S3 — CID 174123049

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2ccc3c4cc6sc7ccccc7c6cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-30-54-40(41-25-44-45(29-53(41)66-54)60(6,7)23-22-59(44,4)5)24-38(47)36-20-21-37-39-28-52-43(35-13-9-11-15-51(35)64-52)27-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)34-12-8-10-14-50(34)65-55/h8-21,24-31,62H,22-23H2,1-7H3
InChIKeyOIGGPBAZVNJYSD-UHFFFAOYSA-N
MW904.07 g/mol
LogP16.91
Rot. Bonds3

About CID 174123049

CID 174123049 (PubChem CID 174123049) has the molecular formula C60H48BN2S3 and a molecular weight of 904.07 g/mol.

Molecular Properties

Compound NameCID 174123049
PubChem CID174123049
Molecular FormulaC60H48BN2S3
Molecular Weight904.07 g/mol
Exact Mass903.31
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2ccc3c4cc6sc7ccccc7c6cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-30-54-40(41-25-44-45(29-53(41)66-54)60(6,7)23-22-59(44,4)5)24-38(47)36-20-21-37-39-28-52-43(35-13-9-11-15-51(35)64-52)27-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)34-12-8-10-14-50(34)65-55/h8-21,24-31,62H,22-23H2,1-7H3
InChIKeyOIGGPBAZVNJYSD-UHFFFAOYSA-N
XLogP16.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.07
LogP ≤ 516.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174122878
CID 174122878
CID 174122733
CID 174122733
CID 174121923
CID 174121923
CID 174122499
CID 174122499
CID 174123026
CID 174123026
CID 174122063
CID 174122063
CID 174123052
CID 174123052
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174122738
CID 174122738
CID 174121897
CID 174121897
CID 174122030
CID 174122030

Frequently Asked Questions

What is the IUPAC name of CID 174123049?
The IUPAC name of CID 174123049 (CID 174123049) is not available.
What is the SMILES notation for CID 174123049?
The canonical SMILES for CID 174123049 is CC(C)(C)c1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2ccc3c4cc6sc7ccccc7c6cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174123049?
The InChIKey is OIGGPBAZVNJYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN2S3/c1-58(2,3)32-16-18-33(19-17-32)62-47-30-54-40(41-25-44-45(29-53(41)66-54)60(6,7)23-22-59(44,4)5)24-38(47)36-20-21-37-39-28-52-43(35-13-9-11-15-51(35)64-52)27-48(39)63-49-31-55-42(26-46(49)61-56(36)57(37)63)34-12-8-10-14-50(34)65-55/h8-21,24-31,62H,22-23H2,1-7H3.
What are the key properties of CID 174123049?
CID 174123049 has a molecular weight of 904.07 g/mol, XLogP of 16.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174123049 is sourced from PubChem (CID 174123049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).