CID 177201282

C31H28B2ClF7N6 — CID 177201282

IUPAC—
SMILES[B]C([B])(C)N1C(=C)N(CC(F)F)c2cc(N/C(=C/N)c3cc(F)cc(C(F)(F)F)c3N)c(C(NC)c3cc(F)ccc3Cl)c(C=C)c21
InChIInChI=1S/C31H28B2ClF7N6/c1-5-17-26(28(44-4)18-8-15(35)6-7-21(18)34)22(11-24-29(17)47(30(3,32)33)14(2)46(24)13-25(37)38)45-23(12-42)19-9-16(36)10-20(27(19)43)31(39,40)41/h5-12,25,28,44-45H,1-2,13,42-43H2,3-4H3/b23-12+
InChIKeyRTAPSNOIOQJBOZ-FSJBWODESA-N
MW674.67 g/mol
LogP6.91
Rot. Bonds10

About CID 177201282

CID 177201282 (PubChem CID 177201282) has the molecular formula C31H28B2ClF7N6 and a molecular weight of 674.67 g/mol.

Molecular Properties

Compound NameCID 177201282
PubChem CID177201282
Molecular FormulaC31H28B2ClF7N6
Molecular Weight674.67 g/mol
Exact Mass674.21
IUPAC Name—
SMILES[B]C([B])(C)N1C(=C)N(CC(F)F)c2cc(N/C(=C/N)c3cc(F)cc(C(F)(F)F)c3N)c(C(NC)c3cc(F)ccc3Cl)c(C=C)c21
InChIInChI=1S/C31H28B2ClF7N6/c1-5-17-26(28(44-4)18-8-15(35)6-7-21(18)34)22(11-24-29(17)47(30(3,32)33)14(2)46(24)13-25(37)38)45-23(12-42)19-9-16(36)10-20(27(19)43)31(39,40)41/h5-12,25,28,44-45H,1-2,13,42-43H2,3-4H3/b23-12+
InChIKeyRTAPSNOIOQJBOZ-FSJBWODESA-N
XLogP6.91
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.67
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177201282?
The IUPAC name of CID 177201282 (CID 177201282) is not available.
What is the SMILES notation for CID 177201282?
The canonical SMILES for CID 177201282 is [B]C([B])(C)N1C(=C)N(CC(F)F)c2cc(N/C(=C/N)c3cc(F)cc(C(F)(F)F)c3N)c(C(NC)c3cc(F)ccc3Cl)c(C=C)c21.
What is the InChIKey of CID 177201282?
The InChIKey is RTAPSNOIOQJBOZ-FSJBWODESA-N. The full InChI is InChI=1S/C31H28B2ClF7N6/c1-5-17-26(28(44-4)18-8-15(35)6-7-21(18)34)22(11-24-29(17)47(30(3,32)33)14(2)46(24)13-25(37)38)45-23(12-42)19-9-16(36)10-20(27(19)43)31(39,40)41/h5-12,25,28,44-45H,1-2,13,42-43H2,3-4H3/b23-12+.
What are the key properties of CID 177201282?
CID 177201282 has a molecular weight of 674.67 g/mol, XLogP of 6.91, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177201282 is sourced from PubChem (CID 177201282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).