methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile

C140H91F5N11OP — CID 158798184

IUPACmethyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile
SMILESC1CCOC1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(F)c(F)c(-c2ccccc2)c(F)c1F.[H]/P=N/C
InChIInChI=1S/C73H45N5.C49H29FN4.C13H5F4N.C4H8O.CH4NP/c74-46-60-70(75-61-34-16-10-28-52(61)53-29-11-17-35-62(53)75)72(77-65-38-20-14-32-56(65)57-33-15-21-39-66(57)77)69(49-26-8-3-9-27-49)73(71(60)76-63-36-18-12-30-54(63)55-31-13-19-37-64(55)76)78-67-42-40-50(47-22-4-1-5-23-47)44-58(67)59-45-51(41-43-68(59)78)48-24-6-2-7-25-48;50-46-45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)48(53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53)38(30-51)47(46)52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52;14-10-8(6-18)11(15)13(17)9(12(10)16)7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3/h1-45H;1-29H;1-5H;1-4H2;3H,1H3
InChIKeyITCZTCXDGGFKHW-UHFFFAOYSA-N
MW2069.31 g/mol
LogP37.12
Rot. Bonds12

About methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile

methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile (PubChem CID 158798184) has the molecular formula C140H91F5N11OP and a molecular weight of 2069.31 g/mol. Its IUPAC name is methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile.

Molecular Properties

Compound Namemethyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile
PubChem CID158798184
Molecular FormulaC140H91F5N11OP
Molecular Weight2069.31 g/mol
Exact Mass2067.71
IUPAC Namemethyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile
SMILESC1CCOC1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(F)c(F)c(-c2ccccc2)c(F)c1F.[H]/P=N/C
InChIInChI=1S/C73H45N5.C49H29FN4.C13H5F4N.C4H8O.CH4NP/c74-46-60-70(75-61-34-16-10-28-52(61)53-29-11-17-35-62(53)75)72(77-65-38-20-14-32-56(65)57-33-15-21-39-66(57)77)69(49-26-8-3-9-27-49)73(71(60)76-63-36-18-12-30-54(63)55-31-13-19-37-64(55)76)78-67-42-40-50(47-22-4-1-5-23-47)44-58(67)59-45-51(41-43-68(59)78)48-24-6-2-7-25-48;50-46-45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)48(53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53)38(30-51)47(46)52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52;14-10-8(6-18)11(15)13(17)9(12(10)16)7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3/h1-45H;1-29H;1-5H;1-4H2;3H,1H3
InChIKeyITCZTCXDGGFKHW-UHFFFAOYSA-N
XLogP37.12
TPSA127.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.31
LogP ≤ 537.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile with MolForge

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Related Compounds

2,3,5-tri(carbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-4-phenylbenzonitrile
CID 167015423
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
3-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 146614802
2,6-di(carbazol-9-yl)-4-phenyl-3,5-bis(9-phenyl-[1]benzothiolo[3,2-a]carbazol-12-yl)benzonitrile
CID 170001445
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
3,6-diphenyl-9H-carbazole;2,4,5-trifluoro-3,6-diphenylbenzonitrile;2,4,5-tris(3,6-diphenylcarbazol-9-yl)-3,6-diphenylbenzonitrile
CID 160794832
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2,6-bis(2-carbazol-9-ylphenyl)-4-(3,6-diphenylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 137368880

Frequently Asked Questions

What is the IUPAC name of methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile?
The IUPAC name of methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile (CID 158798184) is methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile.
What is the SMILES notation for methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile?
The canonical SMILES for methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile is C1CCOC1.N#Cc1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(-n2c3ccccc3c3ccccc32)c(F)c(-c2ccccc2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.N#Cc1c(F)c(F)c(-c2ccccc2)c(F)c1F.[H]/P=N/C.
What is the InChIKey of methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile?
The InChIKey is ITCZTCXDGGFKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H45N5.C49H29FN4.C13H5F4N.C4H8O.CH4NP/c74-46-60-70(75-61-34-16-10-28-52(61)53-29-11-17-35-62(53)75)72(77-65-38-20-14-32-56(65)57-33-15-21-39-66(57)77)69(49-26-8-3-9-27-49)73(71(60)76-63-36-18-12-30-54(63)55-31-13-19-37-64(55)76)78-67-42-40-50(47-22-4-1-5-23-47)44-58(67)59-45-51(41-43-68(59)78)48-24-6-2-7-25-48;50-46-45(31-16-2-1-3-17-31)49(54-43-28-14-8-22-36(43)37-23-9-15-29-44(37)54)48(53-41-26-12-6-20-34(41)35-21-7-13-27-42(35)53)38(30-51)47(46)52-39-24-10-4-18-32(39)33-19-5-11-25-40(33)52;14-10-8(6-18)11(15)13(17)9(12(10)16)7-4-2-1-3-5-7;1-2-4-5-3-1;1-2-3/h1-45H;1-29H;1-5H;1-4H2;3H,1H3.
What are the key properties of methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile?
methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile has a molecular weight of 2069.31 g/mol, XLogP of 37.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyliminophosphane;oxolane;2,3,5,6-tetrafluoro-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-4-phenylbenzonitrile;2,3,6-tri(carbazol-9-yl)-5-fluoro-4-phenylbenzonitrile is sourced from PubChem (CID 158798184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).