1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine

C56H43N3OS — CID 134409194

IUPAC1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine
SMILESC#Cc1c(/C=C\CC(=C)/C=C\c2[nH]c3ccc(N(c4cccc(N(c5ccccc5)C5CC=CCC5)c4)c4ccc5sc6ccccc6c5c4)cc3c2C)oc2c#cccc12
InChIInChI=1S/C56H43N3OS/c1-4-46-47-24-11-13-26-54(47)60-53(46)27-15-17-38(2)29-32-51-39(3)49-36-44(30-33-52(49)57-51)59(45-31-34-56-50(37-45)48-25-12-14-28-55(48)61-56)43-23-16-22-42(35-43)58(40-18-7-5-8-19-40)41-20-9-6-10-21-41/h1,5-9,11-12,14-16,18-19,22-25,27-37,41,57H,2,10,17,20-21H2,3H3/b27-15-,32-29-
InChIKeyLTXXVBLMMRWMQE-ADXAKRTMSA-N
MW806.05 g/mol
LogP15.56
Rot. Bonds11

About 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine

1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine (PubChem CID 134409194) has the molecular formula C56H43N3OS and a molecular weight of 806.05 g/mol. Its IUPAC name is 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine
PubChem CID134409194
Molecular FormulaC56H43N3OS
Molecular Weight806.05 g/mol
Exact Mass805.31
IUPAC Name1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine
SMILESC#Cc1c(/C=C\CC(=C)/C=C\c2[nH]c3ccc(N(c4cccc(N(c5ccccc5)C5CC=CCC5)c4)c4ccc5sc6ccccc6c5c4)cc3c2C)oc2c#cccc12
InChIInChI=1S/C56H43N3OS/c1-4-46-47-24-11-13-26-54(47)60-53(46)27-15-17-38(2)29-32-51-39(3)49-36-44(30-33-52(49)57-51)59(45-31-34-56-50(37-45)48-25-12-14-28-55(48)61-56)43-23-16-22-42(35-43)58(40-18-7-5-8-19-40)41-20-9-6-10-21-41/h1,5-9,11-12,14-16,18-19,22-25,27-37,41,57H,2,10,17,20-21H2,3H3/b27-15-,32-29-
InChIKeyLTXXVBLMMRWMQE-ADXAKRTMSA-N
XLogP15.56
TPSA35.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine (CID 134409194) is 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine is C#Cc1c(/C=C\CC(=C)/C=C\c2[nH]c3ccc(N(c4cccc(N(c5ccccc5)C5CC=CCC5)c4)c4ccc5sc6ccccc6c5c4)cc3c2C)oc2c#cccc12.
What is the InChIKey of 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine?
The InChIKey is LTXXVBLMMRWMQE-ADXAKRTMSA-N. The full InChI is InChI=1S/C56H43N3OS/c1-4-46-47-24-11-13-26-54(47)60-53(46)27-15-17-38(2)29-32-51-39(3)49-36-44(30-33-52(49)57-51)59(45-31-34-56-50(37-45)48-25-12-14-28-55(48)61-56)43-23-16-22-42(35-43)58(40-18-7-5-8-19-40)41-20-9-6-10-21-41/h1,5-9,11-12,14-16,18-19,22-25,27-37,41,57H,2,10,17,20-21H2,3H3/b27-15-,32-29-.
What are the key properties of 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine?
1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine has a molecular weight of 806.05 g/mol, XLogP of 15.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohex-3-en-1-yl-3-N-dibenzothiophen-2-yl-3-N-[2-[(1Z,5Z)-6-(3-ethynyl-6,7-didehydro-1-benzofuran-2-yl)-3-methylidenehexa-1,5-dienyl]-3-methyl-1H-indol-5-yl]-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 134409194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).