tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide

C40H4BF24- — CID 22637409

IUPACtetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
SMILESFc1cc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c(F)c(F)c(F)c2c(F)c1F
InChIInChI=1S/C40H4BF24/c42-9-1-5-13(25(50)21(9)46)29(54)37(62)33(58)17(5)41(18-6-2-10(43)22(47)26(51)14(6)30(55)38(63)34(18)59,19-7-3-11(44)23(48)27(52)15(7)31(56)39(64)35(19)60)20-8-4-12(45)24(49)28(53)16(8)32(57)40(65)36(20)61/h1-4H/q-1
InChIKeyNSRDBDUSDKOJRU-UHFFFAOYSA-N
MW951.24 g/mol
LogP11.02
Rot. Bonds4

About tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide

tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide (PubChem CID 22637409) has the molecular formula C40H4BF24- and a molecular weight of 951.24 g/mol. Its IUPAC name is tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide.

Molecular Properties

Compound Nametetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
PubChem CID22637409
Molecular FormulaC40H4BF24-
Molecular Weight951.24 g/mol
Exact Mass951.00
IUPAC Nametetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide
SMILESFc1cc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c(F)c(F)c(F)c2c(F)c1F
InChIInChI=1S/C40H4BF24/c42-9-1-5-13(25(50)21(9)46)29(54)37(62)33(58)17(5)41(18-6-2-10(43)22(47)26(51)14(6)30(55)38(63)34(18)59,19-7-3-11(44)23(48)27(52)15(7)31(56)39(64)35(19)60)20-8-4-12(45)24(49)28(53)16(8)32(57)40(65)36(20)61/h1-4H/q-1
InChIKeyNSRDBDUSDKOJRU-UHFFFAOYSA-N
XLogP11.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.24
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 24827241
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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?
The IUPAC name of tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide (CID 22637409) is tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide.
What is the SMILES notation for tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?
The canonical SMILES for tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide is Fc1cc2c([B-](c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)(c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c3c(F)c(F)c(F)c4c(F)c(F)c(F)cc34)c(F)c(F)c(F)c2c(F)c1F.
What is the InChIKey of tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?
The InChIKey is NSRDBDUSDKOJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H4BF24/c42-9-1-5-13(25(50)21(9)46)29(54)37(62)33(58)17(5)41(18-6-2-10(43)22(47)26(51)14(6)30(55)38(63)34(18)59,19-7-3-11(44)23(48)27(52)15(7)31(56)39(64)35(19)60)20-8-4-12(45)24(49)28(53)16(8)32(57)40(65)36(20)61/h1-4H/q-1.
What are the key properties of tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide?
tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide has a molecular weight of 951.24 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,3,4,5,6,7-hexafluoronaphthalen-1-yl)boranuide is sourced from PubChem (CID 22637409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).