CID 174069957

C53H6B31N — CID 174069957

IUPAC—
SMILES[B]c1cc(N(c2cc([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c2)c2cc([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c([B])c2)cc(C2(c3c([B])c([B])c([B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c3-c3c([B])c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C53H6B31N/c54-11-2-8(3-12(55)16(11)18-19-23(34(66)40(72)28(18)60)35(67)44(76)41(73)29(19)61)85(9-4-13(56)17(14(57)5-9)22-32(64)45(77)51(83)46(78)33(22)65)7-1-10(27(59)15(58)6-7)53(26-38(70)49(81)52(84)50(82)39(26)71)24-20(30(62)42(74)47(79)36(24)68)21-25(53)37(69)48(80)43(75)31(21)63/h1-6H
InChIKeyQNOXJHQBFTVEAC-UHFFFAOYSA-N
MW991.81 g/mol
LogP-23.39
Rot. Bonds7

About CID 174069957

CID 174069957 (PubChem CID 174069957) has the molecular formula C53H6B31N and a molecular weight of 991.81 g/mol.

Molecular Properties

Compound NameCID 174069957
PubChem CID174069957
Molecular FormulaC53H6B31N
Molecular Weight991.81 g/mol
Exact Mass997.34
IUPAC Name—
SMILES[B]c1cc(N(c2cc([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c2)c2cc([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c([B])c2)cc(C2(c3c([B])c([B])c([B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c3-c3c([B])c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C53H6B31N/c54-11-2-8(3-12(55)16(11)18-19-23(34(66)40(72)28(18)60)35(67)44(76)41(73)29(19)61)85(9-4-13(56)17(14(57)5-9)22-32(64)45(77)51(83)46(78)33(22)65)7-1-10(27(59)15(58)6-7)53(26-38(70)49(81)52(84)50(82)39(26)71)24-20(30(62)42(74)47(79)36(24)68)21-25(53)37(69)48(80)43(75)31(21)63/h1-6H
InChIKeyQNOXJHQBFTVEAC-UHFFFAOYSA-N
XLogP-23.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500991.81
LogP ≤ 5-23.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 174069998
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CID 174028657
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CID 166084787
CID 174061364
CID 174061364
CID 174031252
CID 174031252
CID 174040289
CID 174040289
CID 174028654
CID 174028654
CID 174029531
CID 174029531
CID 174028701
CID 174028701
CID 174067151
CID 174067151
CID 174038662
CID 174038662

Frequently Asked Questions

What is the IUPAC name of CID 174069957?
The IUPAC name of CID 174069957 (CID 174069957) is not available.
What is the SMILES notation for CID 174069957?
The canonical SMILES for CID 174069957 is [B]c1cc(N(c2cc([B])c(-c3c([B])c([B])c([B])c([B])c3[B])c([B])c2)c2cc([B])c(-c3c([B])c([B])c([B])c4c([B])c([B])c([B])c([B])c34)c([B])c2)cc(C2(c3c([B])c([B])c([B])c([B])c3[B])c3c([B])c([B])c([B])c([B])c3-c3c([B])c([B])c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174069957?
The InChIKey is QNOXJHQBFTVEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H6B31N/c54-11-2-8(3-12(55)16(11)18-19-23(34(66)40(72)28(18)60)35(67)44(76)41(73)29(19)61)85(9-4-13(56)17(14(57)5-9)22-32(64)45(77)51(83)46(78)33(22)65)7-1-10(27(59)15(58)6-7)53(26-38(70)49(81)52(84)50(82)39(26)71)24-20(30(62)42(74)47(79)36(24)68)21-25(53)37(69)48(80)43(75)31(21)63/h1-6H.
What are the key properties of CID 174069957?
CID 174069957 has a molecular weight of 991.81 g/mol, XLogP of -23.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174069957 is sourced from PubChem (CID 174069957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).