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

C64H50N6O2 — CID 122609918

IUPAC2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCc1ccccc1N(c1ccc2c3ccccc3n(-c3ccccc3)c2c1)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2
InChIInChI=1S/C64H50N6O2/c1-41-21-13-17-29-53(41)69(45-33-35-49-47-27-15-19-31-55(47)67(57(49)37-45)43-23-9-7-10-24-43)59-51(39-65)52(40-66)60(62-61(59)71-63(3,4)64(5,6)72-62)70(54-30-18-14-22-42(54)2)46-34-36-50-48-28-16-20-32-56(48)68(58(50)38-46)44-25-11-8-12-26-44/h7-38H,1-6H3
InChIKeyCXMOHZXHMOKCKL-UHFFFAOYSA-N
MW935.14 g/mol
LogP16.51
Rot. Bonds8

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

2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile (PubChem CID 122609918) has the molecular formula C64H50N6O2 and a molecular weight of 935.14 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
PubChem CID122609918
Molecular FormulaC64H50N6O2
Molecular Weight935.14 g/mol
Exact Mass934.40
IUPAC Name2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESCc1ccccc1N(c1ccc2c3ccccc3n(-c3ccccc3)c2c1)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2
InChIInChI=1S/C64H50N6O2/c1-41-21-13-17-29-53(41)69(45-33-35-49-47-27-15-19-31-55(47)67(57(49)37-45)43-23-9-7-10-24-43)59-51(39-65)52(40-66)60(62-61(59)71-63(3,4)64(5,6)72-62)70(54-30-18-14-22-42(54)2)46-34-36-50-48-28-16-20-32-56(48)68(58(50)38-46)44-25-11-8-12-26-44/h7-38H,1-6H3
InChIKeyCXMOHZXHMOKCKL-UHFFFAOYSA-N
XLogP16.51
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The IUPAC name of 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile (CID 122609918) is 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile.
What is the SMILES notation for 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The canonical SMILES for 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile is Cc1ccccc1N(c1ccc2c3ccccc3n(-c3ccccc3)c2c1)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2.
What is the InChIKey of 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The InChIKey is CXMOHZXHMOKCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N6O2/c1-41-21-13-17-29-53(41)69(45-33-35-49-47-27-15-19-31-55(47)67(57(49)37-45)43-23-9-7-10-24-43)59-51(39-65)52(40-66)60(62-61(59)71-63(3,4)64(5,6)72-62)70(54-30-18-14-22-42(54)2)46-34-36-50-48-28-16-20-32-56(48)68(58(50)38-46)44-25-11-8-12-26-44/h7-38H,1-6H3.
What are the key properties of 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile has a molecular weight of 935.14 g/mol, XLogP of 16.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-5,8-bis(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile is sourced from PubChem (CID 122609918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).