6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile

C64H50N6O2 — CID 140745850

IUPAC6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c(c1N(c1ccc3c4ccccc4n(-c4ccccc4)c3c1)c1ccccc1C)OC(C)(C)C(C)(C)O2
InChIInChI=1S/C64H50N6O2/c1-41-22-14-18-30-52(41)69(45-34-36-49-47-28-16-20-32-54(47)67(56(49)38-45)43-24-10-8-11-25-43)59-51(40-65)58(66-7)60(62-61(59)71-63(3,4)64(5,6)72-62)70(53-31-19-15-23-42(53)2)46-35-37-50-48-29-17-21-33-55(48)68(57(50)39-46)44-26-12-9-13-27-44/h8-39H,1-6H3
InChIKeyNGAJKPZSVPXITA-UHFFFAOYSA-N
MW935.14 g/mol
LogP17.19
Rot. Bonds8

About 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile

6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile (PubChem CID 140745850) has the molecular formula C64H50N6O2 and a molecular weight of 935.14 g/mol. Its IUPAC name is 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile.

Molecular Properties

Compound Name6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile
PubChem CID140745850
Molecular FormulaC64H50N6O2
Molecular Weight935.14 g/mol
Exact Mass934.40
IUPAC Name6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile
SMILES[C-]#[N+]c1c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c(c1N(c1ccc3c4ccccc4n(-c4ccccc4)c3c1)c1ccccc1C)OC(C)(C)C(C)(C)O2
InChIInChI=1S/C64H50N6O2/c1-41-22-14-18-30-52(41)69(45-34-36-49-47-28-16-20-32-54(47)67(56(49)38-45)43-24-10-8-11-25-43)59-51(40-65)58(66-7)60(62-61(59)71-63(3,4)64(5,6)72-62)70(53-31-19-15-23-42(53)2)46-35-37-50-48-29-17-21-33-55(48)68(57(50)39-46)44-26-12-9-13-27-44/h8-39H,1-6H3
InChIKeyNGAJKPZSVPXITA-UHFFFAOYSA-N
XLogP17.19
TPSA62.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile?
The IUPAC name of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile (CID 140745850) is 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile.
What is the SMILES notation for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile?
The canonical SMILES for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile is [C-]#[N+]c1c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c(c1N(c1ccc3c4ccccc4n(-c4ccccc4)c3c1)c1ccccc1C)OC(C)(C)C(C)(C)O2.
What is the InChIKey of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile?
The InChIKey is NGAJKPZSVPXITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N6O2/c1-41-22-14-18-30-52(41)69(45-34-36-49-47-28-16-20-32-54(47)67(56(49)38-45)43-24-10-8-11-25-43)59-51(40-65)58(66-7)60(62-61(59)71-63(3,4)64(5,6)72-62)70(53-31-19-15-23-42(53)2)46-35-37-50-48-29-17-21-33-55(48)68(57(50)39-46)44-26-12-9-13-27-44/h8-39H,1-6H3.
What are the key properties of 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile?
6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile has a molecular weight of 935.14 g/mol, XLogP of 17.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-7-carbonitrile is sourced from PubChem (CID 140745850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).