CID 174124796

C52H49BNS2 — CID 174124796

IUPAC—
SMILESCC(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1-c1ccc2c3cc4c(cc3n3c2c1[B]c1sc2ccc(C(C)(C)C)cc2c1-3)sc1ccccc14
InChIInChI=1S/C52H49BNS2/c1-29(30-15-17-31(18-16-30)50(2,3)4)34-21-19-32(51(5,6)7)25-38(34)36-22-23-37-39-27-40-35-13-11-12-14-43(35)55-45(40)28-42(39)54-47(37)46(36)53-49-48(54)41-26-33(52(8,9)10)20-24-44(41)56-49/h11-29H,1-10H3
InChIKeySKVIIFPKDUOFOG-UHFFFAOYSA-N
MW762.92 g/mol
LogP14.05
Rot. Bonds3

About CID 174124796

CID 174124796 (PubChem CID 174124796) has the molecular formula C52H49BNS2 and a molecular weight of 762.92 g/mol.

Molecular Properties

Compound NameCID 174124796
PubChem CID174124796
Molecular FormulaC52H49BNS2
Molecular Weight762.92 g/mol
Exact Mass762.34
IUPAC Name—
SMILESCC(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1-c1ccc2c3cc4c(cc3n3c2c1[B]c1sc2ccc(C(C)(C)C)cc2c1-3)sc1ccccc14
InChIInChI=1S/C52H49BNS2/c1-29(30-15-17-31(18-16-30)50(2,3)4)34-21-19-32(51(5,6)7)25-38(34)36-22-23-37-39-27-40-35-13-11-12-14-43(35)55-45(40)28-42(39)54-47(37)46(36)53-49-48(54)41-26-33(52(8,9)10)20-24-44(41)56-49/h11-29H,1-10H3
InChIKeySKVIIFPKDUOFOG-UHFFFAOYSA-N
XLogP14.05
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174124953
CID 174124953
CID 174124234
CID 174124234
CID 174125457
CID 174125457
CID 174122878
CID 174122878
CID 174124117
CID 174124117
CID 174122738
CID 174122738
37-tert-butyl-30-(4-tert-butylphenyl)-11,19,34-trithia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.020,25.031,43.033,41.035,40.044,48]octatetraconta-1(47),2(14),3,5,7,9,12,16,18(26),20,22,24,27,31(43),32,35(40),36,38,41,44(48),45-henicosaene
CID 174122762
CID 174123026
CID 174123026
CID 174122499
CID 174122499
CID 174121897
CID 174121897
CID 174121923
CID 174121923
CID 174123049
CID 174123049

Frequently Asked Questions

What is the IUPAC name of CID 174124796?
The IUPAC name of CID 174124796 (CID 174124796) is not available.
What is the SMILES notation for CID 174124796?
The canonical SMILES for CID 174124796 is CC(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1-c1ccc2c3cc4c(cc3n3c2c1[B]c1sc2ccc(C(C)(C)C)cc2c1-3)sc1ccccc14.
What is the InChIKey of CID 174124796?
The InChIKey is SKVIIFPKDUOFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49BNS2/c1-29(30-15-17-31(18-16-30)50(2,3)4)34-21-19-32(51(5,6)7)25-38(34)36-22-23-37-39-27-40-35-13-11-12-14-43(35)55-45(40)28-42(39)54-47(37)46(36)53-49-48(54)41-26-33(52(8,9)10)20-24-44(41)56-49/h11-29H,1-10H3.
What are the key properties of CID 174124796?
CID 174124796 has a molecular weight of 762.92 g/mol, XLogP of 14.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124796 is sourced from PubChem (CID 174124796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).