2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline

C88H56F2N6 — CID 89115151

IUPAC2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-n2c3cccnc3c3c4ccccc4c4c(c5ccccc5c5c6ncccc6n(-c6ccc(N(c7ccccc7)c7c(F)cc(-c8ccccc8)cc7-c7ccccc7)cc6)c54)c32)cc1
InChIInChI=1S/C88H56F2N6/c89-75-55-61(57-25-7-1-8-26-57)53-73(59-29-11-3-12-30-59)85(75)93(63-33-15-5-16-34-63)65-43-47-67(48-44-65)95-77-41-23-51-91-83(77)81-71-39-21-20-38-70(71)80-79(87(81)95)69-37-19-22-40-72(69)82-84-78(42-24-52-92-84)96(88(80)82)68-49-45-66(46-50-68)94(64-35-17-6-18-36-64)86-74(60-31-13-4-14-32-60)54-62(56-76(86)90)58-27-9-2-10-28-58/h1-56H
InChIKeyQFEQURCIKZHOLC-UHFFFAOYSA-N
MW1235.45 g/mol
LogP24.02
Rot. Bonds12

About 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline

2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline (PubChem CID 89115151) has the molecular formula C88H56F2N6 and a molecular weight of 1235.45 g/mol. Its IUPAC name is 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline.

Molecular Properties

Compound Name2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline
PubChem CID89115151
Molecular FormulaC88H56F2N6
Molecular Weight1235.45 g/mol
Exact Mass1234.45
IUPAC Name2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-n2c3cccnc3c3c4ccccc4c4c(c5ccccc5c5c6ncccc6n(-c6ccc(N(c7ccccc7)c7c(F)cc(-c8ccccc8)cc7-c7ccccc7)cc6)c54)c32)cc1
InChIInChI=1S/C88H56F2N6/c89-75-55-61(57-25-7-1-8-26-57)53-73(59-29-11-3-12-30-59)85(75)93(63-33-15-5-16-34-63)65-43-47-67(48-44-65)95-77-41-23-51-91-83(77)81-71-39-21-20-38-70(71)80-79(87(81)95)69-37-19-22-40-72(69)82-84-78(42-24-52-92-84)96(88(80)82)68-49-45-66(46-50-68)94(64-35-17-6-18-36-64)86-74(60-31-13-4-14-32-60)54-62(56-76(86)90)58-27-9-2-10-28-58/h1-56H
InChIKeyQFEQURCIKZHOLC-UHFFFAOYSA-N
XLogP24.02
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.45
LogP ≤ 524.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline?
The IUPAC name of 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline (CID 89115151) is 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline.
What is the SMILES notation for 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline?
The canonical SMILES for 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-n2c3cccnc3c3c4ccccc4c4c(c5ccccc5c5c6ncccc6n(-c6ccc(N(c7ccccc7)c7c(F)cc(-c8ccccc8)cc7-c7ccccc7)cc6)c54)c32)cc1.
What is the InChIKey of 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline?
The InChIKey is QFEQURCIKZHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56F2N6/c89-75-55-61(57-25-7-1-8-26-57)53-73(59-29-11-3-12-30-59)85(75)93(63-33-15-5-16-34-63)65-43-47-67(48-44-65)95-77-41-23-51-91-83(77)81-71-39-21-20-38-70(71)80-79(87(81)95)69-37-19-22-40-72(69)82-84-78(42-24-52-92-84)96(88(80)82)68-49-45-66(46-50-68)94(64-35-17-6-18-36-64)86-74(60-31-13-4-14-32-60)54-62(56-76(86)90)58-27-9-2-10-28-58/h1-56H.
What are the key properties of 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline?
2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline has a molecular weight of 1235.45 g/mol, XLogP of 24.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-[19-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-3,8,19,24-tetrazaoctacyclo[15.15.0.02,10.04,9.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),4(9),5,7,11,13,15,18(26),20(25),21,23,27,29,31-pentadecaen-3-yl]phenyl]-N,4,6-triphenylaniline is sourced from PubChem (CID 89115151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).