N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine

C54H43N3O2 — CID 118027673

IUPACN-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine
SMILESC=C1/C(=C\C(=C)N(C2=CCCC=C2)c2ccccn2)Oc2ccc3c4c(ccc1c24)O/C(=C/C(=C)N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2)C3=C
InChIInChI=1S/C54H43N3O2/c1-34(56(38-17-9-7-10-18-38)40-24-25-44-43-21-13-14-22-45(43)54(5,6)46(44)33-40)31-49-36(3)41-26-29-48-53-42(27-28-47(58-49)52(41)53)37(4)50(59-48)32-35(2)57(39-19-11-8-12-20-39)51-23-15-16-30-55-51/h7,9-11,13-33H,1-4,8,12H2,5-6H3/b49-31+,50-32+
InChIKeyYEFRHCMUXQRWKW-OLWQKVGQSA-N
MW765.96 g/mol
LogP13.73
Rot. Bonds8

About N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine

N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine (PubChem CID 118027673) has the molecular formula C54H43N3O2 and a molecular weight of 765.96 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine
PubChem CID118027673
Molecular FormulaC54H43N3O2
Molecular Weight765.96 g/mol
Exact Mass765.34
IUPAC NameN-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine
SMILESC=C1/C(=C\C(=C)N(C2=CCCC=C2)c2ccccn2)Oc2ccc3c4c(ccc1c24)O/C(=C/C(=C)N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2)C3=C
InChIInChI=1S/C54H43N3O2/c1-34(56(38-17-9-7-10-18-38)40-24-25-44-43-21-13-14-22-45(43)54(5,6)46(44)33-40)31-49-36(3)41-26-29-48-53-42(27-28-47(58-49)52(41)53)37(4)50(59-48)32-35(2)57(39-19-11-8-12-20-39)51-23-15-16-30-55-51/h7,9-11,13-33H,1-4,8,12H2,5-6H3/b49-31+,50-32+
InChIKeyYEFRHCMUXQRWKW-OLWQKVGQSA-N
XLogP13.73
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine (CID 118027673) is N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine is C=C1/C(=C\C(=C)N(C2=CCCC=C2)c2ccccn2)Oc2ccc3c4c(ccc1c24)O/C(=C/C(=C)N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1ccccc1-2)C3=C.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine?
The InChIKey is YEFRHCMUXQRWKW-OLWQKVGQSA-N. The full InChI is InChI=1S/C54H43N3O2/c1-34(56(38-17-9-7-10-18-38)40-24-25-44-43-21-13-14-22-45(43)54(5,6)46(44)33-40)31-49-36(3)41-26-29-48-53-42(27-28-47(58-49)52(41)53)37(4)50(59-48)32-35(2)57(39-19-11-8-12-20-39)51-23-15-16-30-55-51/h7,9-11,13-33H,1-4,8,12H2,5-6H3/b49-31+,50-32+.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine?
N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine has a molecular weight of 765.96 g/mol, XLogP of 13.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-N-[(3E)-3-[(13E)-13-[2-(N-(9,9-dimethylfluoren-2-yl)anilino)prop-2-enylidene]-7,14-dimethylidene-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-6-ylidene]prop-1-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 118027673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).