4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile

C59H38N6 — CID 140709559

IUPAC4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C)nc2)c2ccc3c4c(c5ccccc5c3c2)-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C)nc3)cc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H38N6/c1-37-16-22-45(35-62-37)64(42-26-20-40(61-3)21-27-42)43-28-30-51-53(32-43)47-10-4-5-13-50(47)57-52-31-29-44(65(46-23-17-38(2)63-36-46)41-24-18-39(34-60)19-25-41)33-56(52)59(58(51)57)54-14-8-6-11-48(54)49-12-7-9-15-55(49)59/h4-33,35-36H,1-2H3
InChIKeyUBGCDCUVQAMIOB-UHFFFAOYSA-N
MW830.99 g/mol
LogP15.11
Rot. Bonds6

About 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile

4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile (PubChem CID 140709559) has the molecular formula C59H38N6 and a molecular weight of 830.99 g/mol. Its IUPAC name is 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile
PubChem CID140709559
Molecular FormulaC59H38N6
Molecular Weight830.99 g/mol
Exact Mass830.32
IUPAC Name4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C)nc2)c2ccc3c4c(c5ccccc5c3c2)-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C)nc3)cc2C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C59H38N6/c1-37-16-22-45(35-62-37)64(42-26-20-40(61-3)21-27-42)43-28-30-51-53(32-43)47-10-4-5-13-50(47)57-52-31-29-44(65(46-23-17-38(2)63-36-46)41-24-18-39(34-60)19-25-41)33-56(52)59(58(51)57)54-14-8-6-11-48(54)49-12-7-9-15-55(49)59/h4-33,35-36H,1-2H3
InChIKeyUBGCDCUVQAMIOB-UHFFFAOYSA-N
XLogP15.11
TPSA60.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile with MolForge

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Related Compounds

4-(N-[5-(N-(4-isocyanophenyl)-4-phenylanilino)-21,21-diphenyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-phenylanilino)benzonitrile
CID 88594465
5-N',18-N'-bis(4-tert-butylphenyl)-5-N',18-N'-bis(3-fluoro-5-naphthalen-1-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine;5-N',18-N'-bis(3-fluoro-5-naphthalen-1-ylphenyl)-5-N',18-N'-bis(4-propan-2-ylphenyl)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-5',18'-diamine;4-(4-tert-butyl-N-[5'-(4-tert-butyl-N-(4-isocyanophenyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]anilino)benzonitrile;4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile;4-(N-[5'-(N-(4-isocyanophenyl)-4-phenylanilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-4-phenylanilino)benzonitrile;4-(N-[5'-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-4-trimethylsilylanilino)benzonitrile
CID 159545617
4-(N-[7-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]-4-trimethylsilylanilino)benzonitrile
CID 140873246
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837
4-(N-[17'-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)-4',20'-di(propan-2-yl)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-7'-yl]-4-propan-2-ylanilino)benzonitrile
CID 140962920
2-N,7-N-bis(4-fluorophenyl)-2-N,7-N-bis(4-trimethylsilylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2,7-diamine;2-N,7-N-bis(4-fluorophenyl)-2-N,7-N-bis(4-trimethylsilylphenyl)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2,7-diamine;4-(4-tert-butyl-N-[7-(4-tert-butyl-N-(4-isocyanophenyl)anilino)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl]anilino)benzonitrile;4-(4-tert-butyl-N-[7-(4-tert-butyl-N-(4-isocyanophenyl)anilino)spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl]anilino)benzonitrile
CID 159300484
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
4-(N-[7'-(N-(4-isocyanophenyl)anilino)spiro[4-oxahexacyclo[14.7.1.02,14.03,11.05,10.020,24]tetracosa-1(23),2(14),3(11),5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]-2'-yl]anilino)benzonitrile
CID 155646509
5-N,18-N-bis(4-tert-butylphenyl)-21,21-bis(4-fluorophenyl)-5-N,18-N-bis(3-methylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,9-N-bis(4-tert-butylphenyl)-5-N,9-N-diphenylspiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;21,21-dimethyl-5-N,18-N-dinaphthalen-1-yl-5-N,18-N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,18-N-diphenyl-5-N,18-N-bis(4-phenylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,5-N,18-N,18-N-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,9-N-diphenyl-5-N,9-N-bis(4-phenylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;5-N,9-N-diphenyl-5-N,9-N-bis(4-trimethylsilylphenyl)spiro[benzo[c]fluorene-7,9'-fluorene]-5,9-diamine;4-(N-[5-(N-(4-isocyanophenyl)anilino)-21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]anilino)benzonitrile
CID 161346222
4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;4-(N-[18-(N-(4-cyanophenyl)anilino)-21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]anilino)benzonitrile;21,21-dimethyl-5-N,18-N-bis(2,3,4,5,6-pentadeuteriophenyl)-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,18-N-bis[4-(trifluoromethyl)phenyl]-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,18-N-diphenyl-5-N,18-N-bis[4-(trifluoromethyl)phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;21,21-dimethyl-5-N,18-N-diphenyl-5-N,18-N-bis(4-trimethylsilylphenyl)pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;4-(N-[18-(4-isocyano-N-(4-trimethylsilylphenyl)anilino)-21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4-trimethylsilylanilino)benzonitrile
CID 159878748
5-N,5-N,18-N,18-N-tetraphenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-21,9'-xanthene]-5,18-diamine
CID 139396301

Frequently Asked Questions

What is the IUPAC name of 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile (CID 140709559) is 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C)nc2)c2ccc3c4c(c5ccccc5c3c2)-c2ccc(N(c3ccc(C#N)cc3)c3ccc(C)nc3)cc2C42c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile?
The InChIKey is UBGCDCUVQAMIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N6/c1-37-16-22-45(35-62-37)64(42-26-20-40(61-3)21-27-42)43-28-30-51-53(32-43)47-10-4-5-13-50(47)57-52-31-29-44(65(46-23-17-38(2)63-36-46)41-24-18-39(34-60)19-25-41)33-56(52)59(58(51)57)54-14-8-6-11-48(54)49-12-7-9-15-55(49)59/h4-33,35-36H,1-2H3.
What are the key properties of 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile?
4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile has a molecular weight of 830.99 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5'-(4-isocyano-N-(6-methyl-3-pyridinyl)anilino)spiro[fluorene-9,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene]-18'-yl]-(6-methyl-3-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 140709559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).