N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane

C66H54N4O2 — CID 143905949

IUPACN'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane
SMILESCC.CC.N/C(=N\C(=C/Cc1ccccc1)c1cccc(-c2ccc3oc4c(ccc5c6cc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6oc54)c3c2)c1)c1ccccc1
InChIInChI=1S/C62H42N4O2.2C2H6/c63-61(42-19-9-3-10-20-42)64-54(32-27-40-15-5-1-6-16-40)48-25-13-23-44(35-48)46-28-33-57-52(37-46)50-30-31-51-53-38-47(29-34-58(53)68-60(51)59(50)67-57)45-24-14-26-49(36-45)56-39-55(41-17-7-2-8-18-41)65-62(66-56)43-21-11-4-12-22-43;2*1-2/h1-26,28-39H,27H2,(H2,63,64);2*1-2H3/b54-32-;;
InChIKeyFUMZICGHFRLCLQ-IGKGNRFDSA-N
MW935.18 g/mol
LogP17.65
Rot. Bonds10

About N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane

N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane (PubChem CID 143905949) has the molecular formula C66H54N4O2 and a molecular weight of 935.18 g/mol. Its IUPAC name is N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane.

Molecular Properties

Compound NameN'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane
PubChem CID143905949
Molecular FormulaC66H54N4O2
Molecular Weight935.18 g/mol
Exact Mass934.42
IUPAC NameN'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane
SMILESCC.CC.N/C(=N\C(=C/Cc1ccccc1)c1cccc(-c2ccc3oc4c(ccc5c6cc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6oc54)c3c2)c1)c1ccccc1
InChIInChI=1S/C62H42N4O2.2C2H6/c63-61(42-19-9-3-10-20-42)64-54(32-27-40-15-5-1-6-16-40)48-25-13-23-44(35-48)46-28-33-57-52(37-46)50-30-31-51-53-38-47(29-34-58(53)68-60(51)59(50)67-57)45-24-14-26-49(36-45)56-39-55(41-17-7-2-8-18-41)65-62(66-56)43-21-11-4-12-22-43;2*1-2/h1-26,28-39H,27H2,(H2,63,64);2*1-2H3/b54-32-;;
InChIKeyFUMZICGHFRLCLQ-IGKGNRFDSA-N
XLogP17.65
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.18
LogP ≤ 517.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane with MolForge

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Related Compounds

4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
N'-[(Z)-1-[3-(4-carbazol-9-ylphenyl)phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide
CID 143099604
N'-[(Z)-1-[4-[5-(6-bromonaphthalen-1-yl)naphthalen-2-yl]phenyl]-3-(4-phenylphenyl)prop-1-enyl]benzenecarboximidamide
CID 145327293
2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-4,6-diphenylpyrimidine
CID 67952807
2,4-diphenyl-6-[3-[5-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]phenyl]pyrimidine
CID 164835155
4,6-diphenyl-2-[3-(16-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(18-phenyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)phenyl]pyrimidine;2-[18-(4,6-diphenylpyrimidin-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]-4,6-diphenylpyrimidine;2-[3-[16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-4,6-diphenylpyrimidine;2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 161038443
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzofuran-4-ylphenyl)-6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 158944867
2,4-diphenyl-6-[4-(8-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164834906
2-[3-(6,18-diphenyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-12-yl)phenyl]-4,6-diphenylpyrimidine
CID 59146935
2-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263147
3-(3-carbazol-9-ylphenyl)-6-[3-[6-[4-[6-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 139524597

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane?
The IUPAC name of N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane (CID 143905949) is N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane.
What is the SMILES notation for N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane?
The canonical SMILES for N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane is CC.CC.N/C(=N\C(=C/Cc1ccccc1)c1cccc(-c2ccc3oc4c(ccc5c6cc(-c7cccc(-c8cc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6oc54)c3c2)c1)c1ccccc1.
What is the InChIKey of N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane?
The InChIKey is FUMZICGHFRLCLQ-IGKGNRFDSA-N. The full InChI is InChI=1S/C62H42N4O2.2C2H6/c63-61(42-19-9-3-10-20-42)64-54(32-27-40-15-5-1-6-16-40)48-25-13-23-44(35-48)46-28-33-57-52(37-46)50-30-31-51-53-38-47(29-34-58(53)68-60(51)59(50)67-57)45-24-14-26-49(36-45)56-39-55(41-17-7-2-8-18-41)65-62(66-56)43-21-11-4-12-22-43;2*1-2/h1-26,28-39H,27H2,(H2,63,64);2*1-2H3/b54-32-;;.
What are the key properties of N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane?
N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane has a molecular weight of 935.18 g/mol, XLogP of 17.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[3-[16-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-7-yl]phenyl]-3-phenylprop-1-enyl]benzenecarboximidamide;ethane is sourced from PubChem (CID 143905949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).