CID 174029531

C50B31 — CID 174029531

IUPAC—
SMILES[B]c1c([B])c2c(c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c(-c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5[B])c5c([B])c([B])c([B])c([B])c45)c4c([B])c([B])c([B])c([B])c34)c1[B])-c1c(c([B])c3c([B])c([B])c([B])c([B])c3c1[B])[B]2
InChIInChI=1S/C50B31/c51-19-13(30(62)31(63)16-14(19)32(64)43(75)45(77)34(16)66)11-10-9(28(60)41(73)42(74)29(10)61)7(21(53)22(11)54)1-3-5(25(57)39(71)37(69)23(3)55)2(6-4(1)24(56)38(70)40(72)26(6)58)8-12-18-20(52)15-17(35(67)46(78)44(76)33(15)65)36(68)50(18)81-49(12)48(80)47(79)27(8)59
InChIKeyYJKDAWGDDGCZIL-UHFFFAOYSA-N
MW935.72 g/mol
LogP-24.10
Rot. Bonds3

About CID 174029531

CID 174029531 (PubChem CID 174029531) has the molecular formula C50B31 and a molecular weight of 935.72 g/mol.

Molecular Properties

Compound NameCID 174029531
PubChem CID174029531
Molecular FormulaC50B31
Molecular Weight935.72 g/mol
Exact Mass941.29
IUPAC Name—
SMILES[B]c1c([B])c2c(c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c(-c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5[B])c5c([B])c([B])c([B])c([B])c45)c4c([B])c([B])c([B])c([B])c34)c1[B])-c1c(c([B])c3c([B])c([B])c([B])c([B])c3c1[B])[B]2
InChIInChI=1S/C50B31/c51-19-13(30(62)31(63)16-14(19)32(64)43(75)45(77)34(16)66)11-10-9(28(60)41(73)42(74)29(10)61)7(21(53)22(11)54)1-3-5(25(57)39(71)37(69)23(3)55)2(6-4(1)24(56)38(70)40(72)26(6)58)8-12-18-20(52)15-17(35(67)46(78)44(76)33(15)65)36(68)50(18)81-49(12)48(80)47(79)27(8)59
InChIKeyYJKDAWGDDGCZIL-UHFFFAOYSA-N
XLogP-24.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500935.72
LogP ≤ 5-24.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174075097
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CID 174034947
CID 174028701
CID 174028701
CID 174038662
CID 174038662
CID 174134078
CID 174134078
CID 174029274
CID 174029274
CID 174028657
CID 174028657
CID 174028986
CID 174028986
CID 174027174
CID 174027174
CID 174069998
CID 174069998

Frequently Asked Questions

What is the IUPAC name of CID 174029531?
The IUPAC name of CID 174029531 (CID 174029531) is not available.
What is the SMILES notation for CID 174029531?
The canonical SMILES for CID 174029531 is [B]c1c([B])c2c(c(-c3c4c([B])c([B])c([B])c([B])c4c(-c4c([B])c([B])c(-c5c([B])c([B])c6c([B])c([B])c([B])c([B])c6c5[B])c5c([B])c([B])c([B])c([B])c45)c4c([B])c([B])c([B])c([B])c34)c1[B])-c1c(c([B])c3c([B])c([B])c([B])c([B])c3c1[B])[B]2.
What is the InChIKey of CID 174029531?
The InChIKey is YJKDAWGDDGCZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50B31/c51-19-13(30(62)31(63)16-14(19)32(64)43(75)45(77)34(16)66)11-10-9(28(60)41(73)42(74)29(10)61)7(21(53)22(11)54)1-3-5(25(57)39(71)37(69)23(3)55)2(6-4(1)24(56)38(70)40(72)26(6)58)8-12-18-20(52)15-17(35(67)46(78)44(76)33(15)65)36(68)50(18)81-49(12)48(80)47(79)27(8)59.
What are the key properties of CID 174029531?
CID 174029531 has a molecular weight of 935.72 g/mol, XLogP of -24.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174029531 is sourced from PubChem (CID 174029531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).