(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile

C99H100N8O — CID 58937438

IUPAC(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C)=C\c1cc(C)c(/C=C(\C#N)c2ccc3c4ccc(/C(=C/c5cc(N(c6ccccc6)c6ccccc6)c(/C=C(\C#N)c6ccc7c8ccc(C)cc8n(CCCCCCCC)c7c6)cc5N(c5ccccc5)c5ccccc5)[N+]#[C-])cc4n(CCCCCCCC)c3c2)cc1OCCCCCCCC
InChIInChI=1S/C99H100N8O/c1-9-12-15-18-21-36-55-104-95-58-72(4)47-51-88(95)89-52-49-76(65-96(89)104)83(71-101)62-79-67-94(107(86-43-32-26-33-44-86)87-45-34-27-35-46-87)80(68-93(79)106(84-39-28-24-29-40-84)85-41-30-25-31-42-85)63-92(103-8)77-50-54-91-90-53-48-75(64-97(90)105(98(91)66-77)56-37-22-19-16-13-10-2)82(70-100)61-78-69-99(108-57-38-23-20-17-14-11-3)81(59-73(78)5)60-74(6)102-7/h24-35,39-54,58-69H,9-23,36-38,55-57H2,1-6H3/b74-60-,82-61+,83-62+,92-63-
InChIKeyRNEXDSSAIOKJBU-LWJYIBRISA-N
MW1417.94 g/mol
LogP28.74
Rot. Bonds35

About (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile

(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile (PubChem CID 58937438) has the molecular formula C99H100N8O and a molecular weight of 1417.94 g/mol. Its IUPAC name is (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile
PubChem CID58937438
Molecular FormulaC99H100N8O
Molecular Weight1417.94 g/mol
Exact Mass1416.80
IUPAC Name(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C)=C\c1cc(C)c(/C=C(\C#N)c2ccc3c4ccc(/C(=C/c5cc(N(c6ccccc6)c6ccccc6)c(/C=C(\C#N)c6ccc7c8ccc(C)cc8n(CCCCCCCC)c7c6)cc5N(c5ccccc5)c5ccccc5)[N+]#[C-])cc4n(CCCCCCCC)c3c2)cc1OCCCCCCCC
InChIInChI=1S/C99H100N8O/c1-9-12-15-18-21-36-55-104-95-58-72(4)47-51-88(95)89-52-49-76(65-96(89)104)83(71-101)62-79-67-94(107(86-43-32-26-33-44-86)87-45-34-27-35-46-87)80(68-93(79)106(84-39-28-24-29-40-84)85-41-30-25-31-42-85)63-92(103-8)77-50-54-91-90-53-48-75(64-97(90)105(98(91)66-77)56-37-22-19-16-13-10-2)82(70-100)61-78-69-99(108-57-38-23-20-17-14-11-3)81(59-73(78)5)60-74(6)102-7/h24-35,39-54,58-69H,9-23,36-38,55-57H2,1-6H3/b74-60-,82-61+,83-62+,92-63-
InChIKeyRNEXDSSAIOKJBU-LWJYIBRISA-N
XLogP28.74
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.94
LogP ≤ 528.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile (CID 58937438) is (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile is [C-]#[N+]/C(C)=C\c1cc(C)c(/C=C(\C#N)c2ccc3c4ccc(/C(=C/c5cc(N(c6ccccc6)c6ccccc6)c(/C=C(\C#N)c6ccc7c8ccc(C)cc8n(CCCCCCCC)c7c6)cc5N(c5ccccc5)c5ccccc5)[N+]#[C-])cc4n(CCCCCCCC)c3c2)cc1OCCCCCCCC.
What is the InChIKey of (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile?
The InChIKey is RNEXDSSAIOKJBU-LWJYIBRISA-N. The full InChI is InChI=1S/C99H100N8O/c1-9-12-15-18-21-36-55-104-95-58-72(4)47-51-88(95)89-52-49-76(65-96(89)104)83(71-101)62-79-67-94(107(86-43-32-26-33-44-86)87-45-34-27-35-46-87)80(68-93(79)106(84-39-28-24-29-40-84)85-41-30-25-31-42-85)63-92(103-8)77-50-54-91-90-53-48-75(64-97(90)105(98(91)66-77)56-37-22-19-16-13-10-2)82(70-100)61-78-69-99(108-57-38-23-20-17-14-11-3)81(59-73(78)5)60-74(6)102-7/h24-35,39-54,58-69H,9-23,36-38,55-57H2,1-6H3/b74-60-,82-61+,83-62+,92-63-.
What are the key properties of (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile?
(Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile has a molecular weight of 1417.94 g/mol, XLogP of 28.74, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(Z)-2-[7-[(Z)-1-cyano-2-[4-[(Z)-2-isocyanoprop-1-enyl]-2-methyl-5-octoxyphenyl]ethenyl]-9-octylcarbazol-2-yl]-2-isocyanoethenyl]-2,5-bis(N-phenylanilino)phenyl]-2-(7-methyl-9-octylcarbazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 58937438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).