CID 174073037

C57HB34N3O — CID 174073037

IUPAC—
SMILES[B]c1c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)cc(-c2c([B])c([B])c([B])c3c2oc2c(-c4c([B])c([B])c5c(c4[B])-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-5)c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C57HB34N3O/c58-19-2(1-3(20(59)38(19)77)55-92-56(17-34(73)47(86)51(90)48(87)35(17)74)94-57(93-55)18-36(75)49(88)52(91)50(89)37(18)76)4-22(61)39(78)32(71)15-16-33(72)40(79)31(70)14(54(16)95-53(4)15)13-21(60)5-6(23(62)30(13)69)8-10(27(66)44(83)42(81)25(8)64)12-11(28(67)45(84)46(85)29(12)68)9-7(5)24(63)41(80)43(82)26(9)65/h1H/b7-5-,8-6-,11-9-,12-10-
InChIKeyLPQYYCUOWOQUJW-CAVFYFSLSA-N
MW1111.26 g/mol
LogP-25.92
Rot. Bonds5

About CID 174073037

CID 174073037 (PubChem CID 174073037) has the molecular formula C57HB34N3O and a molecular weight of 1111.26 g/mol.

Molecular Properties

Compound NameCID 174073037
PubChem CID174073037
Molecular FormulaC57HB34N3O
Molecular Weight1111.26 g/mol
Exact Mass1117.33
IUPAC Name—
SMILES[B]c1c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)cc(-c2c([B])c([B])c([B])c3c2oc2c(-c4c([B])c([B])c5c(c4[B])-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-5)c([B])c([B])c([B])c23)c([B])c1[B]
InChIInChI=1S/C57HB34N3O/c58-19-2(1-3(20(59)38(19)77)55-92-56(17-34(73)47(86)51(90)48(87)35(17)74)94-57(93-55)18-36(75)49(88)52(91)50(89)37(18)76)4-22(61)39(78)32(71)15-16-33(72)40(79)31(70)14(54(16)95-53(4)15)13-21(60)5-6(23(62)30(13)69)8-10(27(66)44(83)42(81)25(8)64)12-11(28(67)45(84)46(85)29(12)68)9-7(5)24(63)41(80)43(82)26(9)65/h1H/b7-5-,8-6-,11-9-,12-10-
InChIKeyLPQYYCUOWOQUJW-CAVFYFSLSA-N
XLogP-25.92
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001111.26
LogP ≤ 5-25.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174072808
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CID 174072775
CID 174073098
CID 174073098
CID 174072754
CID 174072754
CID 174134417
CID 174134417
CID 174045421
CID 174045421
CID 174028657
CID 174028657
CID 174133972
CID 174133972
CID 174142699
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CID 174072998
CID 174072998

Frequently Asked Questions

What is the IUPAC name of CID 174073037?
The IUPAC name of CID 174073037 (CID 174073037) is not available.
What is the SMILES notation for CID 174073037?
The canonical SMILES for CID 174073037 is [B]c1c(-c2nc(-c3c([B])c([B])c([B])c([B])c3[B])nc(-c3c([B])c([B])c([B])c([B])c3[B])n2)cc(-c2c([B])c([B])c([B])c3c2oc2c(-c4c([B])c([B])c5c(c4[B])-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-c4c([B])c([B])c([B])c([B])c4-5)c([B])c([B])c([B])c23)c([B])c1[B].
What is the InChIKey of CID 174073037?
The InChIKey is LPQYYCUOWOQUJW-CAVFYFSLSA-N. The full InChI is InChI=1S/C57HB34N3O/c58-19-2(1-3(20(59)38(19)77)55-92-56(17-34(73)47(86)51(90)48(87)35(17)74)94-57(93-55)18-36(75)49(88)52(91)50(89)37(18)76)4-22(61)39(78)32(71)15-16-33(72)40(79)31(70)14(54(16)95-53(4)15)13-21(60)5-6(23(62)30(13)69)8-10(27(66)44(83)42(81)25(8)64)12-11(28(67)45(84)46(85)29(12)68)9-7(5)24(63)41(80)43(82)26(9)65/h1H/b7-5-,8-6-,11-9-,12-10-.
What are the key properties of CID 174073037?
CID 174073037 has a molecular weight of 1111.26 g/mol, XLogP of -25.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073037 is sourced from PubChem (CID 174073037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).