CID 72710590

C84H84B3F24N4Tl — CID 72710590

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Tl+3]
InChIInChI=1S/C32H12BF24.2C26H36BN2.Tl/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;/h1-12H;2*9-20H,1-8H3;/q3*-1;+3
InChIKeyBNVUXHSKTOHNFS-UHFFFAOYSA-N
MW1842.39 g/mol
LogP25.86
Rot. Bonds16

About CID 72710590

CID 72710590 (PubChem CID 72710590) has the molecular formula C84H84B3F24N4Tl and a molecular weight of 1842.39 g/mol.

Molecular Properties

Compound NameCID 72710590
PubChem CID72710590
Molecular FormulaC84H84B3F24N4Tl
Molecular Weight1842.39 g/mol
Exact Mass1842.63
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Tl+3]
InChIInChI=1S/C32H12BF24.2C26H36BN2.Tl/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;/h1-12H;2*9-20H,1-8H3;/q3*-1;+3
InChIKeyBNVUXHSKTOHNFS-UHFFFAOYSA-N
XLogP25.86
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001842.39
LogP ≤ 525.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 72710590?
The IUPAC name of CID 72710590 (CID 72710590) is not available.
What is the SMILES notation for CID 72710590?
The canonical SMILES for CID 72710590 is CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.CC(C)c1cccc(C(C)C)c1N1[B-]N(c2c(C(C)C)cccc2C(C)C)C=C1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Tl+3].
What is the InChIKey of CID 72710590?
The InChIKey is BNVUXHSKTOHNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.2C26H36BN2.Tl/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-17(2)21-11-9-12-22(18(3)4)25(21)28-15-16-29(27-28)26-23(19(5)6)13-10-14-24(26)20(7)8;/h1-12H;2*9-20H,1-8H3;/q3*-1;+3.
What are the key properties of CID 72710590?
CID 72710590 has a molecular weight of 1842.39 g/mol, XLogP of 25.86, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72710590 is sourced from PubChem (CID 72710590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).