CID 174148569

C42H3B25N2 — CID 174148569

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c32)c([B])c1[B]
InChIInChI=1S/C42H3B25N2/c43-12-6(13(44)21(52)27(58)20(12)51)4-2-1-3-5(7-14(45)22(53)28(59)23(54)15(7)46)37(4)68-38-10(18(49)26(57)29(60)32(38)63)11-19(50)42(36(67)35(66)41(11)68)69-39-8(16(47)24(55)30(61)33(39)64)9-17(48)25(56)31(62)34(65)40(9)69/h1-3H
InChIKeyGEJUSUMYECUAGY-UHFFFAOYSA-N
MW805.80 g/mol
LogP-18.94
Rot. Bonds4

About CID 174148569

CID 174148569 (PubChem CID 174148569) has the molecular formula C42H3B25N2 and a molecular weight of 805.80 g/mol.

Molecular Properties

Compound NameCID 174148569
PubChem CID174148569
Molecular FormulaC42H3B25N2
Molecular Weight805.80 g/mol
Exact Mass810.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c32)c([B])c1[B]
InChIInChI=1S/C42H3B25N2/c43-12-6(13(44)21(52)27(58)20(12)51)4-2-1-3-5(7-14(45)22(53)28(59)23(54)15(7)46)37(4)68-38-10(18(49)26(57)29(60)32(38)63)11-19(50)42(36(67)35(66)41(11)68)69-39-8(16(47)24(55)30(61)33(39)64)9-17(48)25(56)31(62)34(65)40(9)69/h1-3H
InChIKeyGEJUSUMYECUAGY-UHFFFAOYSA-N
XLogP-18.94
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.80
LogP ≤ 5-18.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174065948
CID 174112272
CID 174112272
CID 174096689
CID 174096689
CID 174135929
CID 174135929
CID 174147439
CID 174147439
CID 174096468
CID 174096468
CID 174096001
CID 174096001
CID 174134276
CID 174134276
CID 174095973
CID 174095973
CID 174096536
CID 174096536

Frequently Asked Questions

What is the IUPAC name of CID 174148569?
The IUPAC name of CID 174148569 (CID 174148569) is not available.
What is the SMILES notation for CID 174148569?
The canonical SMILES for CID 174148569 is [B]c1c([B])c([B])c(-c2cccc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3c([B])c([B])c([B])c([B])c3c3c([B])c(-n4c5c([B])c([B])c([B])c([B])c5c5c([B])c([B])c([B])c([B])c54)c([B])c([B])c32)c([B])c1[B].
What is the InChIKey of CID 174148569?
The InChIKey is GEJUSUMYECUAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H3B25N2/c43-12-6(13(44)21(52)27(58)20(12)51)4-2-1-3-5(7-14(45)22(53)28(59)23(54)15(7)46)37(4)68-38-10(18(49)26(57)29(60)32(38)63)11-19(50)42(36(67)35(66)41(11)68)69-39-8(16(47)24(55)30(61)33(39)64)9-17(48)25(56)31(62)34(65)40(9)69/h1-3H.
What are the key properties of CID 174148569?
CID 174148569 has a molecular weight of 805.80 g/mol, XLogP of -18.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174148569 is sourced from PubChem (CID 174148569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).