buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane

C48H45N3O — CID 144914807

IUPACbuta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane
SMILESC=CC=C.CC.N/C(=N\C(=C/CC1=CCCC=C1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C=Cc2ccccc2O4)c1)c1ccccc1
InChIInChI=1S/C42H33N3O.C4H6.C2H6/c43-42(31-15-5-2-6-16-31)44-37(25-22-29-12-3-1-4-13-29)32-17-11-18-34(26-32)45-38-20-9-8-19-35(38)36-28-41-33(27-39(36)45)24-23-30-14-7-10-21-40(30)46-41;1-3-4-2;1-2/h2-3,5-21,23-28H,1,4,22H2,(H2,43,44);3-4H,1-2H2;1-2H3/b37-25-;;
InChIKeyZPPJQLMPODIWOR-PRYHRUEVSA-N
MW679.91 g/mol
LogP12.86
Rot. Bonds7

About buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane

buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane (PubChem CID 144914807) has the molecular formula C48H45N3O and a molecular weight of 679.91 g/mol. Its IUPAC name is buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane
PubChem CID144914807
Molecular FormulaC48H45N3O
Molecular Weight679.91 g/mol
Exact Mass679.36
IUPAC Namebuta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane
SMILESC=CC=C.CC.N/C(=N\C(=C/CC1=CCCC=C1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C=Cc2ccccc2O4)c1)c1ccccc1
InChIInChI=1S/C42H33N3O.C4H6.C2H6/c43-42(31-15-5-2-6-16-31)44-37(25-22-29-12-3-1-4-13-29)32-17-11-18-34(26-32)45-38-20-9-8-19-35(38)36-28-41-33(27-39(36)45)24-23-30-14-7-10-21-40(30)46-41;1-3-4-2;1-2/h2-3,5-21,23-28H,1,4,22H2,(H2,43,44);3-4H,1-2H2;1-2H3/b37-25-;;
InChIKeyZPPJQLMPODIWOR-PRYHRUEVSA-N
XLogP12.86
TPSA52.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-1-[3-(4-carbazol-9-ylphenyl)phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 143099604
N'-[(Z)-3-[4-(7-tert-butyl-6-dibenzofuran-2-yl-9-phenylcarbazol-3-yl)phenyl]-1-phenylprop-1-enyl]benzenecarboximidamide
CID 145018307
(1Z,3E)-5-cyclohexa-1,5-dien-1-yl-1-phenyl-3-[4-[3-(9,9'-spirobi[fluorene]-3-yl)carbazol-9-yl]phenyl]penta-1,3-dien-1-amine;ethane;toluene
CID 145341014
9H-carbazole;N'-[(Z)-1-[4-(3-carbazol-9-ylphenyl)phenyl]-3-(4-phenanthren-9-ylphenyl)prop-1-enyl]benzenecarboximidamide;ethane;propane
CID 144680677
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
N-[amino(phenyl)methylidene]-N'-benzyl-3-(2-dibenzofuran-2-ylcarbazol-9-yl)benzenecarboximidamide
CID 170136276
N'-[(Z)-1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4-dihydrocarbazol-9-yl)phenyl]-3-(4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexa-1,5-dien-1-yl)prop-1-enyl]benzenecarboximidamide
CID 144724189
3-[2-amino-3-(N-benzylanilino)-1-phenylpyrrolo[2,3-b]carbazol-9-yl]benzenecarboximidamide
CID 144646003
N'-(benzenecarboximidoyl)benzenecarboximidamide;3-(9-methyldibenzofuran-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 142451988
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
N'-(benzenecarboximidoyl)benzenecarboximidamide;5-(9-methyldibenzofuran-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170785636

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane?
The IUPAC name of buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane (CID 144914807) is buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane.
What is the SMILES notation for buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane?
The canonical SMILES for buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane is C=CC=C.CC.N/C(=N\C(=C/CC1=CCCC=C1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C=Cc2ccccc2O4)c1)c1ccccc1.
What is the InChIKey of buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane?
The InChIKey is ZPPJQLMPODIWOR-PRYHRUEVSA-N. The full InChI is InChI=1S/C42H33N3O.C4H6.C2H6/c43-42(31-15-5-2-6-16-31)44-37(25-22-29-12-3-1-4-13-29)32-17-11-18-34(26-32)45-38-20-9-8-19-35(38)36-28-41-33(27-39(36)45)24-23-30-14-7-10-21-40(30)46-41;1-3-4-2;1-2/h2-3,5-21,23-28H,1,4,22H2,(H2,43,44);3-4H,1-2H2;1-2H3/b37-25-;;.
What are the key properties of buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane?
buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane has a molecular weight of 679.91 g/mol, XLogP of 12.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N'-[(Z)-3-cyclohexa-1,5-dien-1-yl-1-[3-(22-oxa-10-azapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16,18,20-decaen-10-yl)phenyl]prop-1-enyl]benzenecarboximidamide;ethane is sourced from PubChem (CID 144914807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).