CID 87822916

C27BF18 — CID 87822916

IUPAC—
SMILESFc1c(F)c(F)c2c(c1F)-c1c(F)c(F)c(F)c(F)c1C2(F)[B]c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c12
InChIInChI=1S/C27BF18/c29-10-3-4(11(30)6-5(10)15(34)23(42)24(43)16(6)35)14(33)20(39)19(38)9(3)28-27(46)7-1(12(31)21(40)25(44)17(7)36)2-8(27)18(37)26(45)22(41)13(2)32
InChIKeyGDCGDDPZIDOUHD-UHFFFAOYSA-N
MW677.07 g/mol
LogP8.54
Rot. Bonds2

About CID 87822916

CID 87822916 (PubChem CID 87822916) has the molecular formula C27BF18 and a molecular weight of 677.07 g/mol.

Molecular Properties

Compound NameCID 87822916
PubChem CID87822916
Molecular FormulaC27BF18
Molecular Weight677.07 g/mol
Exact Mass676.98
IUPAC Name—
SMILESFc1c(F)c(F)c2c(c1F)-c1c(F)c(F)c(F)c(F)c1C2(F)[B]c1c(F)c(F)c(F)c2c(F)c3c(F)c(F)c(F)c(F)c3c(F)c12
InChIInChI=1S/C27BF18/c29-10-3-4(11(30)6-5(10)15(34)23(42)24(43)16(6)35)14(33)20(39)19(38)9(3)28-27(46)7-1(12(31)21(40)25(44)17(7)36)2-8(27)18(37)26(45)22(41)13(2)32
InChIKeyGDCGDDPZIDOUHD-UHFFFAOYSA-N
XLogP8.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 58.54
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

Pyrene, decafluoro-
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1,2,3,4,5,6,7,8,9,10,11,12-Dodecafluorochrysene
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Dodecafluoronaphthacene
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1,2,3,4,5,6,7,8,9,10,11,12,13,14-Tetradecafluoropentacene
CID 12143313
Dodecafluorotriphenylene
CID 12871319
Perfluorocoronene
CID 13797476
Perfluoro-9,10-diphenylanthracene
CID 87428669
1,2,3,4,7,8,9,10-Octafluoro-5,6,11,12-tetrakis(2,3,4,5,6-pentafluorophenyl)tetracene
CID 102195319
1,2,3,4,5,6,7,8,9,10-Decafluorofluoranthene
CID 5248719
1,2,3,4,5,6,8-Heptafluoro-7-[1,3,4,5,6,8-hexafluoro-7-[1,3,4,5,6,7,8-heptafluoro-9,9-bis(trifluoromethyl)fluoren-2-yl]-9,9-bis(trifluoromethyl)fluoren-2-yl]-9,9-bis(trifluoromethyl)fluorene
CID 44512755
1,2,3,4,5,6,8-Heptafluoro-7-[1,3,4,5,6,7,8-heptafluoro-9,9-bis(trifluoromethyl)fluoren-2-yl]-9,9-bis(trifluoromethyl)fluorene
CID 44512756
2,5,8,11,20-Pentakis(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102451121

Frequently Asked Questions

What is the IUPAC name of CID 87822916?
The IUPAC name of CID 87822916 (CID 87822916) is not available.
What is the SMILES notation for CID 87822916?
The canonical SMILES for CID 87822916 is Fc1c(F)c(F)c2c(c1F)-c1c(F)c(F)c(F)c(F)c1C2(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 87822916?
The InChIKey is GDCGDDPZIDOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27BF18/c29-10-3-4(11(30)6-5(10)15(34)23(42)24(43)16(6)35)14(33)20(39)19(38)9(3)28-27(46)7-1(12(31)21(40)25(44)17(7)36)2-8(27)18(37)26(45)22(41)13(2)32.
What are the key properties of CID 87822916?
CID 87822916 has a molecular weight of 677.07 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87822916 is sourced from PubChem (CID 87822916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).