CID 139104503

C50H17B2Cl2F20N3 — CID 139104503

IUPAC—
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.ClCCl.N#[N+]N1[B-]2(c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c2[B-]12c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C30B2F20N3.C19H15.CH2Cl2/c33-11-1-2-6(16(38)26(48)22(44)12(2)34)31(5(1)15(37)25(47)21(11)43)9-10(20(42)30(52)29(51)19(9)41)32(55(31)54-53)7-3(13(35)23(45)27(49)17(7)39)4-8(32)18(40)28(50)24(46)14(4)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3/h;1-15H;1H2/q-1;+1;
InChIKeyPROKMCJANQSYTE-UHFFFAOYSA-N
MW1132.20 g/mol
LogP11.69
Rot. Bonds2

About CID 139104503

CID 139104503 (PubChem CID 139104503) has the molecular formula C50H17B2Cl2F20N3 and a molecular weight of 1132.20 g/mol.

Molecular Properties

Compound NameCID 139104503
PubChem CID139104503
Molecular FormulaC50H17B2Cl2F20N3
Molecular Weight1132.20 g/mol
Exact Mass1131.07
IUPAC Name—
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.ClCCl.N#[N+]N1[B-]2(c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c2[B-]12c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C30B2F20N3.C19H15.CH2Cl2/c33-11-1-2-6(16(38)26(48)22(44)12(2)34)31(5(1)15(37)25(47)21(11)43)9-10(20(42)30(52)29(51)19(9)41)32(55(31)54-53)7-3(13(35)23(45)27(49)17(7)39)4-8(32)18(40)28(50)24(46)14(4)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3/h;1-15H;1H2/q-1;+1;
InChIKeyPROKMCJANQSYTE-UHFFFAOYSA-N
XLogP11.69
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.20
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 139104503?
The IUPAC name of CID 139104503 (CID 139104503) is not available.
What is the SMILES notation for CID 139104503?
The canonical SMILES for CID 139104503 is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.ClCCl.N#[N+]N1[B-]2(c3c(F)c(F)c(F)c(F)c3-c3c(F)c(F)c(F)c(F)c32)c2c(F)c(F)c(F)c(F)c2[B-]12c1c(F)c(F)c(F)c(F)c1-c1c(F)c(F)c(F)c(F)c12.
What is the InChIKey of CID 139104503?
The InChIKey is PROKMCJANQSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30B2F20N3.C19H15.CH2Cl2/c33-11-1-2-6(16(38)26(48)22(44)12(2)34)31(5(1)15(37)25(47)21(11)43)9-10(20(42)30(52)29(51)19(9)41)32(55(31)54-53)7-3(13(35)23(45)27(49)17(7)39)4-8(32)18(40)28(50)24(46)14(4)36;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3/h;1-15H;1H2/q-1;+1;.
What are the key properties of CID 139104503?
CID 139104503 has a molecular weight of 1132.20 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139104503 is sourced from PubChem (CID 139104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).