CID 174038650

C40H5B21 — CID 174038650

IUPAC—
SMILES[B]c1c([B])c([B])c2c(-c3c([B])c([B])c([B])c4c([B])c([B])c(-c5c6c([B])c([B])c([B])c([B])c6c(-c6ccccc6)c6c([B])c([B])c([B])c([B])c56)c([B])c34)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C40H5B21/c41-20-15-13(14-16-19(31(52)34(55)26(14)47)32(53)40(61)39(60)27(16)48)25(46)33(54)30(51)18(15)29(50)28(49)17(20)8-11-9(21(42)35(56)37(58)23(11)44)7(6-4-2-1-3-5-6)10-12(8)24(45)38(59)36(57)22(10)43/h1-5H
InChIKeyKAEKCISTTQPTQM-UHFFFAOYSA-N
MW712.53 g/mol
LogP-14.03
Rot. Bonds3

About CID 174038650

CID 174038650 (PubChem CID 174038650) has the molecular formula C40H5B21 and a molecular weight of 712.53 g/mol.

Molecular Properties

Compound NameCID 174038650
PubChem CID174038650
Molecular FormulaC40H5B21
Molecular Weight712.53 g/mol
Exact Mass716.23
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(-c3c([B])c([B])c([B])c4c([B])c([B])c(-c5c6c([B])c([B])c([B])c([B])c6c(-c6ccccc6)c6c([B])c([B])c([B])c([B])c56)c([B])c34)c([B])c([B])c([B])c2c1[B]
InChIInChI=1S/C40H5B21/c41-20-15-13(14-16-19(31(52)34(55)26(14)47)32(53)40(61)39(60)27(16)48)25(46)33(54)30(51)18(15)29(50)28(49)17(20)8-11-9(21(42)35(56)37(58)23(11)44)7(6-4-2-1-3-5-6)10-12(8)24(45)38(59)36(57)22(10)43/h1-5H
InChIKeyKAEKCISTTQPTQM-UHFFFAOYSA-N
XLogP-14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.53
LogP ≤ 5-14.03
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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Frequently Asked Questions

What is the IUPAC name of CID 174038650?
The IUPAC name of CID 174038650 (CID 174038650) is not available.
What is the SMILES notation for CID 174038650?
The canonical SMILES for CID 174038650 is [B]c1c([B])c([B])c2c(-c3c([B])c([B])c([B])c4c([B])c([B])c(-c5c6c([B])c([B])c([B])c([B])c6c(-c6ccccc6)c6c([B])c([B])c([B])c([B])c56)c([B])c34)c([B])c([B])c([B])c2c1[B].
What is the InChIKey of CID 174038650?
The InChIKey is KAEKCISTTQPTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H5B21/c41-20-15-13(14-16-19(31(52)34(55)26(14)47)32(53)40(61)39(60)27(16)48)25(46)33(54)30(51)18(15)29(50)28(49)17(20)8-11-9(21(42)35(56)37(58)23(11)44)7(6-4-2-1-3-5-6)10-12(8)24(45)38(59)36(57)22(10)43/h1-5H.
What are the key properties of CID 174038650?
CID 174038650 has a molecular weight of 712.53 g/mol, XLogP of -14.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174038650 is sourced from PubChem (CID 174038650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).