2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile

C68H52N2 — CID 168805997

IUPAC2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c1C1c2ccc(C)cc2-c2cc(C)ccc21
InChIInChI=1S/C68H52N2/c1-35-10-18-43-51(26-35)52-27-36(2)11-19-44(52)60(43)64-59(34-69)68(70-9)67(63-49-24-16-41(7)32-57(49)58-33-42(8)17-25-50(58)63)66(62-47-22-14-39(5)30-55(47)56-31-40(6)15-23-48(56)62)65(64)61-45-20-12-37(3)28-53(45)54-29-38(4)13-21-46(54)61/h10-33,60-63H,1-8H3
InChIKeyIEGGGAUAGKJWSB-UHFFFAOYSA-N
MW897.18 g/mol
LogP17.22
Rot. Bonds4

About 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile

2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile (PubChem CID 168805997) has the molecular formula C68H52N2 and a molecular weight of 897.18 g/mol. Its IUPAC name is 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile
PubChem CID168805997
Molecular FormulaC68H52N2
Molecular Weight897.18 g/mol
Exact Mass896.41
IUPAC Name2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c1C1c2ccc(C)cc2-c2cc(C)ccc21
InChIInChI=1S/C68H52N2/c1-35-10-18-43-51(26-35)52-27-36(2)11-19-44(52)60(43)64-59(34-69)68(70-9)67(63-49-24-16-41(7)32-57(49)58-33-42(8)17-25-50(58)63)66(62-47-22-14-39(5)30-55(47)56-31-40(6)15-23-48(56)62)65(64)61-45-20-12-37(3)28-53(45)54-29-38(4)13-21-46(54)61/h10-33,60-63H,1-8H3
InChIKeyIEGGGAUAGKJWSB-UHFFFAOYSA-N
XLogP17.22
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile?
The IUPAC name of 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile (CID 168805997) is 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile.
What is the SMILES notation for 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile?
The canonical SMILES for 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c(C2c3ccc(C)cc3-c3cc(C)ccc32)c1C1c2ccc(C)cc2-c2cc(C)ccc21.
What is the InChIKey of 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile?
The InChIKey is IEGGGAUAGKJWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N2/c1-35-10-18-43-51(26-35)52-27-36(2)11-19-44(52)60(43)64-59(34-69)68(70-9)67(63-49-24-16-41(7)32-57(49)58-33-42(8)17-25-50(58)63)66(62-47-22-14-39(5)30-55(47)56-31-40(6)15-23-48(56)62)65(64)61-45-20-12-37(3)28-53(45)54-29-38(4)13-21-46(54)61/h10-33,60-63H,1-8H3.
What are the key properties of 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile?
2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile has a molecular weight of 897.18 g/mol, XLogP of 17.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrakis(3,6-dimethyl-9H-fluoren-9-yl)-6-isocyanobenzonitrile is sourced from PubChem (CID 168805997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).