CID 87932664

C50B2F38 — CID 87932664

IUPAC—
SMILESFC1=C2C(=C(F)c3c(F)c(F)c(F)c(F)c32)C(F)([B]C2(F)C(F)=C(F)C(F)=C3C2=C(F)c2c(F)c(F)c(F)c(F)c23)C(F)=C1F.Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)[B]c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c12
InChIInChI=1S/C26BF18.C24BF20/c28-9-5-1(11(30)17(36)19(38)15(5)34)3-7(9)25(44,23(42)21(40)13(3)32)27-26(45)8-4(14(33)22(41)24(26)43)2-6(10(8)29)16(35)20(39)18(37)12(2)31;26-8-1-2(9(27)4-3(8)11(29)17(35)18(36)12(4)30)10(28)16(34)15(33)7(1)25-21(39)5-6(14(32)20(38)19(37)13(5)31)22(40,41)24(44,45)23(21,42)43
InChIKeySAIVUNZSUJKSHD-UHFFFAOYSA-N
MW1344.10 g/mol
LogP17.94
Rot. Bonds4

About CID 87932664

CID 87932664 (PubChem CID 87932664) has the molecular formula C50B2F38 and a molecular weight of 1344.10 g/mol.

Molecular Properties

Compound NameCID 87932664
PubChem CID87932664
Molecular FormulaC50B2F38
Molecular Weight1344.10 g/mol
Exact Mass1343.96
IUPAC Name—
SMILESFC1=C2C(=C(F)c3c(F)c(F)c(F)c(F)c32)C(F)([B]C2(F)C(F)=C(F)C(F)=C3C2=C(F)c2c(F)c(F)c(F)c(F)c23)C(F)=C1F.Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)[B]c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c12
InChIInChI=1S/C26BF18.C24BF20/c28-9-5-1(11(30)17(36)19(38)15(5)34)3-7(9)25(44,23(42)21(40)13(3)32)27-26(45)8-4(14(33)22(41)24(26)43)2-6(10(8)29)16(35)20(39)18(37)12(2)31;26-8-1-2(9(27)4-3(8)11(29)17(35)18(36)12(4)30)10(28)16(34)15(33)7(1)25-21(39)5-6(14(32)20(38)19(37)13(5)31)22(40,41)24(44,45)23(21,42)43
InChIKeySAIVUNZSUJKSHD-UHFFFAOYSA-N
XLogP17.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.10
LogP ≤ 517.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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 87932664?
The IUPAC name of CID 87932664 (CID 87932664) is not available.
What is the SMILES notation for CID 87932664?
The canonical SMILES for CID 87932664 is FC1=C2C(=C(F)c3c(F)c(F)c(F)c(F)c32)C(F)([B]C2(F)C(F)=C(F)C(F)=C3C2=C(F)c2c(F)c(F)c(F)c(F)c23)C(F)=C1F.Fc1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)[B]c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c12.
What is the InChIKey of CID 87932664?
The InChIKey is SAIVUNZSUJKSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26BF18.C24BF20/c28-9-5-1(11(30)17(36)19(38)15(5)34)3-7(9)25(44,23(42)21(40)13(3)32)27-26(45)8-4(14(33)22(41)24(26)43)2-6(10(8)29)16(35)20(39)18(37)12(2)31;26-8-1-2(9(27)4-3(8)11(29)17(35)18(36)12(4)30)10(28)16(34)15(33)7(1)25-21(39)5-6(14(32)20(38)19(37)13(5)31)22(40,41)24(44,45)23(21,42)43.
What are the key properties of CID 87932664?
CID 87932664 has a molecular weight of 1344.10 g/mol, XLogP of 17.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87932664 is sourced from PubChem (CID 87932664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).