CID 174139756

C44B27N7 — CID 174139756

IUPAC—
SMILES[B]c1c([B])c(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c([B])c([B])c32)c([B])c(-n2c3c([B])c([B])c(-n4c5c([B])c([B])c([B])c([B])c5n5c6c([B])c([B])c([B])c([B])c6nc45)c([B])c3n3c4c([B])c([B])c([B])c([B])c4nc23)c1[B]
InChIInChI=1S/C44B27N7/c45-3-1-2-4(46)6(48)10(52)19(61)33(2)74(32(1)18(60)9(51)5(3)47)34-20(62)15(57)21(63)35(28(34)70)75-41-27(69)26(68)36(29(71)42(41)78-38-23(65)12(54)8(50)17(59)31(38)73-44(75)78)76-39-24(66)13(55)14(56)25(67)40(39)77-37-22(64)11(53)7(49)16(58)30(37)72-43(76)77
InChIKeyLJCBURJTATZSFX-UHFFFAOYSA-N
MW918.46 g/mol
LogP-22.29
Rot. Bonds3

About CID 174139756

CID 174139756 (PubChem CID 174139756) has the molecular formula C44B27N7 and a molecular weight of 918.46 g/mol.

Molecular Properties

Compound NameCID 174139756
PubChem CID174139756
Molecular FormulaC44B27N7
Molecular Weight918.46 g/mol
Exact Mass923.27
IUPAC Name—
SMILES[B]c1c([B])c(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c([B])c([B])c32)c([B])c(-n2c3c([B])c([B])c(-n4c5c([B])c([B])c([B])c([B])c5n5c6c([B])c([B])c([B])c([B])c6nc45)c([B])c3n3c4c([B])c([B])c([B])c([B])c4nc23)c1[B]
InChIInChI=1S/C44B27N7/c45-3-1-2-4(46)6(48)10(52)19(61)33(2)74(32(1)18(60)9(51)5(3)47)34-20(62)15(57)21(63)35(28(34)70)75-41-27(69)26(68)36(29(71)42(41)78-38-23(65)12(54)8(50)17(59)31(38)73-44(75)78)76-39-24(66)13(55)14(56)25(67)40(39)77-37-22(64)11(53)7(49)16(58)30(37)72-43(76)77
InChIKeyLJCBURJTATZSFX-UHFFFAOYSA-N
XLogP-22.29
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500918.46
LogP ≤ 5-22.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174139756?
The IUPAC name of CID 174139756 (CID 174139756) is not available.
What is the SMILES notation for CID 174139756?
The canonical SMILES for CID 174139756 is [B]c1c([B])c(-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c([B])c([B])c([B])c32)c([B])c(-n2c3c([B])c([B])c(-n4c5c([B])c([B])c([B])c([B])c5n5c6c([B])c([B])c([B])c([B])c6nc45)c([B])c3n3c4c([B])c([B])c([B])c([B])c4nc23)c1[B].
What is the InChIKey of CID 174139756?
The InChIKey is LJCBURJTATZSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44B27N7/c45-3-1-2-4(46)6(48)10(52)19(61)33(2)74(32(1)18(60)9(51)5(3)47)34-20(62)15(57)21(63)35(28(34)70)75-41-27(69)26(68)36(29(71)42(41)78-38-23(65)12(54)8(50)17(59)31(38)73-44(75)78)76-39-24(66)13(55)14(56)25(67)40(39)77-37-22(64)11(53)7(49)16(58)30(37)72-43(76)77.
What are the key properties of CID 174139756?
CID 174139756 has a molecular weight of 918.46 g/mol, XLogP of -22.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174139756 is sourced from PubChem (CID 174139756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).