5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile

C65H54N6O2 — CID 139372333

IUPAC5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESC=C(/C=c1\c(=C/C)c2ccccc2n1-c1ccccc1)N(c1ccccc1C)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2
InChIInChI=1S/C65H54N6O2/c1-9-48-49-30-18-22-34-56(49)69(45-26-12-10-13-27-45)58(48)38-44(4)68(54-32-20-16-24-42(54)2)60-52(40-66)53(41-67)61(63-62(60)72-64(5,6)65(7,8)73-63)71(55-33-21-17-25-43(55)3)47-36-37-51-50-31-19-23-35-57(50)70(59(51)39-47)46-28-14-11-15-29-46/h9-39H,4H2,1-3,5-8H3/b48-9-,58-38+
InChIKeyDIFOFGHJPSHXQO-IKNHSFISSA-N
MW951.19 g/mol
LogP14.82
Rot. Bonds9

About 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile

5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile (PubChem CID 139372333) has the molecular formula C65H54N6O2 and a molecular weight of 951.19 g/mol. Its IUPAC name is 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile.

Molecular Properties

Compound Name5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
PubChem CID139372333
Molecular FormulaC65H54N6O2
Molecular Weight951.19 g/mol
Exact Mass950.43
IUPAC Name5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile
SMILESC=C(/C=c1\c(=C/C)c2ccccc2n1-c1ccccc1)N(c1ccccc1C)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2
InChIInChI=1S/C65H54N6O2/c1-9-48-49-30-18-22-34-56(49)69(45-26-12-10-13-27-45)58(48)38-44(4)68(54-32-20-16-24-42(54)2)60-52(40-66)53(41-67)61(63-62(60)72-64(5,6)65(7,8)73-63)71(55-33-21-17-25-43(55)3)47-36-37-51-50-31-19-23-35-57(50)70(59(51)39-47)46-28-14-11-15-29-46/h9-39H,4H2,1-3,5-8H3/b48-9-,58-38+
InChIKeyDIFOFGHJPSHXQO-IKNHSFISSA-N
XLogP14.82
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.19
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The IUPAC name of 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile (CID 139372333) is 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile.
What is the SMILES notation for 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The canonical SMILES for 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile is C=C(/C=c1\c(=C/C)c2ccccc2n1-c1ccccc1)N(c1ccccc1C)c1c(C#N)c(C#N)c(N(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2C)c2c1OC(C)(C)C(C)(C)O2.
What is the InChIKey of 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
The InChIKey is DIFOFGHJPSHXQO-IKNHSFISSA-N. The full InChI is InChI=1S/C65H54N6O2/c1-9-48-49-30-18-22-34-56(49)69(45-26-12-10-13-27-45)58(48)38-44(4)68(54-32-20-16-24-42(54)2)60-52(40-66)53(41-67)61(63-62(60)72-64(5,6)65(7,8)73-63)71(55-33-21-17-25-43(55)3)47-36-37-51-50-31-19-23-35-57(50)70(59(51)39-47)46-28-14-11-15-29-46/h9-39H,4H2,1-3,5-8H3/b48-9-,58-38+.
What are the key properties of 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile?
5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile has a molecular weight of 951.19 g/mol, XLogP of 14.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-[(3E)-3-[(3Z)-3-ethylidene-1-phenylindol-2-ylidene]prop-1-en-2-yl]-2-methylanilino)-2,2,3,3-tetramethyl-8-(2-methyl-N-(9-phenylcarbazol-2-yl)anilino)-1,4-benzodioxine-6,7-dicarbonitrile is sourced from PubChem (CID 139372333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).