CID 174045421

C45B28N4O — CID 174045421

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c4c(oc5c([B])c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c(-c8c([B])c([B])c([B])c([B])c8[B])c([B])c76)c([B])c54)c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45B28N4O/c46-10-2(1-11(47)24(60)31(67)25(61)12(1)48)21(57)38-3(13(10)49)4-14(50)26(62)34(70)35(71)39(4)77(38)40-22(58)6-5-15(51)16(52)9(23(59)41(5)78-42(6)37(73)36(40)72)45-75-43(7-17(53)27(63)32(68)28(64)18(7)54)74-44(76-45)8-19(55)29(65)33(69)30(66)20(8)56
InChIKeyHNSDCTBEFRXNSI-UHFFFAOYSA-N
MW915.26 g/mol
LogP-22.24
Rot. Bonds5

About CID 174045421

CID 174045421 (PubChem CID 174045421) has the molecular formula C45B28N4O and a molecular weight of 915.26 g/mol.

Molecular Properties

Compound NameCID 174045421
PubChem CID174045421
Molecular FormulaC45B28N4O
Molecular Weight915.26 g/mol
Exact Mass920.27
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c4c(oc5c([B])c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c(-c8c([B])c([B])c([B])c([B])c8[B])c([B])c76)c([B])c54)c3[B])n2)c([B])c1[B]
InChIInChI=1S/C45B28N4O/c46-10-2(1-11(47)24(60)31(67)25(61)12(1)48)21(57)38-3(13(10)49)4-14(50)26(62)34(70)35(71)39(4)77(38)40-22(58)6-5-15(51)16(52)9(23(59)41(5)78-42(6)37(73)36(40)72)45-75-43(7-17(53)27(63)32(68)28(64)18(7)54)74-44(76-45)8-19(55)29(65)33(69)30(66)20(8)56
InChIKeyHNSDCTBEFRXNSI-UHFFFAOYSA-N
XLogP-22.24
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500915.26
LogP ≤ 5-22.24
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

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CID 174072754
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CID 174073256
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CID 174072775
CID 174072775
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CID 174040289

Frequently Asked Questions

What is the IUPAC name of CID 174045421?
The IUPAC name of CID 174045421 (CID 174045421) is not available.
What is the SMILES notation for CID 174045421?
The canonical SMILES for CID 174045421 is [B]c1c([B])c([B])c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c4c(oc5c([B])c([B])c(-n6c7c([B])c([B])c([B])c([B])c7c7c([B])c([B])c(-c8c([B])c([B])c([B])c([B])c8[B])c([B])c76)c([B])c54)c3[B])n2)c([B])c1[B].
What is the InChIKey of CID 174045421?
The InChIKey is HNSDCTBEFRXNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45B28N4O/c46-10-2(1-11(47)24(60)31(67)25(61)12(1)48)21(57)38-3(13(10)49)4-14(50)26(62)34(70)35(71)39(4)77(38)40-22(58)6-5-15(51)16(52)9(23(59)41(5)78-42(6)37(73)36(40)72)45-75-43(7-17(53)27(63)32(68)28(64)18(7)54)74-44(76-45)8-19(55)29(65)33(69)30(66)20(8)56.
What are the key properties of CID 174045421?
CID 174045421 has a molecular weight of 915.26 g/mol, XLogP of -22.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174045421 is sourced from PubChem (CID 174045421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).