CID 174134250

C47H10B18N4O — CID 174134250

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c(-n4c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5c5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c54)c([B])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c1[B]
InChIInChI=1S/C47H10B18N4O/c48-22-13-15-16-14-19(25(51)33(59)31(57)23(14)49)27(53)37(63)41(16)69(40(15)36(62)26(52)18(13)24(50)32(58)30(22)56)42-29(55)21(17-20-28(54)34(60)35(61)38(64)44(20)70-43(17)39(42)65)47-67-45(11-7-3-1-4-8-11)66-46(68-47)12-9-5-2-6-10-12/h1-10H
InChIKeyBIMCSEFGOINYSI-UHFFFAOYSA-N
MW841.24 g/mol
LogP-9.54
Rot. Bonds4

About CID 174134250

CID 174134250 (PubChem CID 174134250) has the molecular formula C47H10B18N4O and a molecular weight of 841.24 g/mol.

Molecular Properties

Compound NameCID 174134250
PubChem CID174134250
Molecular FormulaC47H10B18N4O
Molecular Weight841.24 g/mol
Exact Mass844.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c([B])c(-n4c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5c5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c54)c([B])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c1[B]
InChIInChI=1S/C47H10B18N4O/c48-22-13-15-16-14-19(25(51)33(59)31(57)23(14)49)27(53)37(63)41(16)69(40(15)36(62)26(52)18(13)24(50)32(58)30(22)56)42-29(55)21(17-20-28(54)34(60)35(61)38(64)44(20)70-43(17)39(42)65)47-67-45(11-7-3-1-4-8-11)66-46(68-47)12-9-5-2-6-10-12/h1-10H
InChIKeyBIMCSEFGOINYSI-UHFFFAOYSA-N
XLogP-9.54
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500841.24
LogP ≤ 5-9.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174072775
CID 174072775
CID 174072754
CID 174072754
CID 174073098
CID 174073098
CID 174073256
CID 174073256
CID 174073264
CID 174073264
CID 174045421
CID 174045421
CID 174072998
CID 174072998
CID 174072808
CID 174072808
CID 174112354
CID 174112354
CID 174045483
CID 174045483
CID 171620024
CID 171620024
CID 174134417
CID 174134417

Frequently Asked Questions

What is the IUPAC name of CID 174134250?
The IUPAC name of CID 174134250 (CID 174134250) is not available.
What is the SMILES notation for CID 174134250?
The canonical SMILES for CID 174134250 is [B]c1c([B])c([B])c2c(oc3c([B])c(-n4c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5c5c6c([B])c([B])c([B])c([B])c6c([B])c([B])c54)c([B])c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c32)c1[B].
What is the InChIKey of CID 174134250?
The InChIKey is BIMCSEFGOINYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H10B18N4O/c48-22-13-15-16-14-19(25(51)33(59)31(57)23(14)49)27(53)37(63)41(16)69(40(15)36(62)26(52)18(13)24(50)32(58)30(22)56)42-29(55)21(17-20-28(54)34(60)35(61)38(64)44(20)70-43(17)39(42)65)47-67-45(11-7-3-1-4-8-11)66-46(68-47)12-9-5-2-6-10-12/h1-10H.
What are the key properties of CID 174134250?
CID 174134250 has a molecular weight of 841.24 g/mol, XLogP of -9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134250 is sourced from PubChem (CID 174134250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).