10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile

C113H94N6 — CID 171726150

IUPAC10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2ccc(-c3ccc(C(C)CCC(CCC(C=C)CCC/C=C/CCC(CCC(CC)c4ccc(-c5ccc(N6c7ccccc7C7(c8cc(C#N)ccc8-c8ccc([N+]#[C-])cc87)c7ccccc76)cc5)cc4)c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc21
InChIInChI=1S/C113H94N6/c1-6-78(42-46-87(84-30-17-12-18-31-84)45-41-77(3)82-48-51-88(52-49-82)90-57-63-94(64-58-90)118-108-37-23-19-33-100(108)112(101-34-20-24-38-109(101)118)104-71-79(75-114)43-67-96(104)98-69-61-92(116-4)73-106(98)112)27-13-9-8-10-14-32-85(83-28-15-11-16-29-83)50-47-81(7-2)86-53-55-89(56-54-86)91-59-65-95(66-60-91)119-110-39-25-21-35-102(110)113(103-36-22-26-40-111(103)119)105-72-80(76-115)44-68-97(105)99-70-62-93(117-5)74-107(99)113/h6,8,10-12,15-26,28-31,33-40,43-44,48-49,51-74,77-78,81,85,87H,1,7,9,13-14,27,32,41-42,45-47,50H2,2-3H3/b10-8+
InChIKeyDDPQQNVCQBPTQP-CSKARUKUSA-N
MW1536.04 g/mol
LogP30.67
Rot. Bonds26

About 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile

10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile (PubChem CID 171726150) has the molecular formula C113H94N6 and a molecular weight of 1536.04 g/mol. Its IUPAC name is 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile
PubChem CID171726150
Molecular FormulaC113H94N6
Molecular Weight1536.04 g/mol
Exact Mass1534.75
IUPAC Name10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2ccc(-c3ccc(C(C)CCC(CCC(C=C)CCC/C=C/CCC(CCC(CC)c4ccc(-c5ccc(N6c7ccccc7C7(c8cc(C#N)ccc8-c8ccc([N+]#[C-])cc87)c7ccccc76)cc5)cc4)c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc21
InChIInChI=1S/C113H94N6/c1-6-78(42-46-87(84-30-17-12-18-31-84)45-41-77(3)82-48-51-88(52-49-82)90-57-63-94(64-58-90)118-108-37-23-19-33-100(108)112(101-34-20-24-38-109(101)118)104-71-79(75-114)43-67-96(104)98-69-61-92(116-4)73-106(98)112)27-13-9-8-10-14-32-85(83-28-15-11-16-29-83)50-47-81(7-2)86-53-55-89(56-54-86)91-59-65-95(66-60-91)119-110-39-25-21-35-102(110)113(103-36-22-26-40-111(103)119)105-72-80(76-115)44-68-97(105)99-70-62-93(117-5)74-107(99)113/h6,8,10-12,15-26,28-31,33-40,43-44,48-49,51-74,77-78,81,85,87H,1,7,9,13-14,27,32,41-42,45-47,50H2,2-3H3/b10-8+
InChIKeyDDPQQNVCQBPTQP-CSKARUKUSA-N
XLogP30.67
TPSA62.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.04
LogP ≤ 530.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile with MolForge

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Related Compounds

2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140827092
argon;buta-1,3-diene;cyclohexane;2'-diphenylphosphoryl-2-[4-[(E)-19-[4-(2'-diphenylphosphoryl-9,9'-spirobi[fluorene]-2-yl)phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]-9,9'-spirobi[fluorene];2'-diphenylphosphoryl-2-(4-ethenylphenyl)-9,9'-spirobi[fluorene];styrene;sulfanylideneborinothioic acid
CID 163573332
7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140761302
(1-but-3-enyl-10-phenyldodec-5-enyl)benzene
CID 173200761
10-[4-(3,5-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene]
CID 158640756
4-[3,6-di(butan-2-yl)carbazol-9-yl]-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 145096345
4-(2'-anthracen-9-yl-7'-ethenylspiro[acridine-9,9'-fluorene]-10-yl)benzonitrile
CID 143268686
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]sulfonylphenyl]-N-(4-tert-butylphenyl)aniline;3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;4,5-di(carbazol-9-yl)benzene-1,2-dicarbonitrile;7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 159767214
4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
CID 161129208
3-carbazol-9-yl-9-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole;7-isocyano-2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-carbonitrile;2-isocyano-2-(10-phenylspiro[acridine-9,10'-anthracene]-9'-ylidene)acetonitrile;10-phenylspiro[acridine-9,10'-anthracene]-9'-one
CID 158031632
7-[(7-isocyano-9,9-diphenylfluoren-2-yl)-phenylphosphoryl]-9,9-diphenylfluorene-2-carbonitrile
CID 140877500
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile?
The IUPAC name of 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile (CID 171726150) is 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile.
What is the SMILES notation for 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile?
The canonical SMILES for 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile is [C-]#[N+]c1ccc2c(c1)C1(c3cc(C#N)ccc3-2)c2ccccc2N(c2ccc(-c3ccc(C(C)CCC(CCC(C=C)CCC/C=C/CCC(CCC(CC)c4ccc(-c5ccc(N6c7ccccc7C7(c8cc(C#N)ccc8-c8ccc([N+]#[C-])cc87)c7ccccc76)cc5)cc4)c4ccccc4)c4ccccc4)cc3)cc2)c2ccccc21.
What is the InChIKey of 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile?
The InChIKey is DDPQQNVCQBPTQP-CSKARUKUSA-N. The full InChI is InChI=1S/C113H94N6/c1-6-78(42-46-87(84-30-17-12-18-31-84)45-41-77(3)82-48-51-88(52-49-82)90-57-63-94(64-58-90)118-108-37-23-19-33-100(108)112(101-34-20-24-38-109(101)118)104-71-79(75-114)43-67-96(104)98-69-61-92(116-4)73-106(98)112)27-13-9-8-10-14-32-85(83-28-15-11-16-29-83)50-47-81(7-2)86-53-55-89(56-54-86)91-59-65-95(66-60-91)119-110-39-25-21-35-102(110)113(103-36-22-26-40-111(103)119)105-72-80(76-115)44-68-97(105)99-70-62-93(117-5)74-107(99)113/h6,8,10-12,15-26,28-31,33-40,43-44,48-49,51-74,77-78,81,85,87H,1,7,9,13-14,27,32,41-42,45-47,50H2,2-3H3/b10-8+.
What are the key properties of 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile?
10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile has a molecular weight of 1536.04 g/mol, XLogP of 30.67, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[(E)-19-[4-[4-(2'-cyano-7'-isocyanospiro[acridine-9,9'-fluorene]-10-yl)phenyl]phenyl]-8-ethenyl-5,16-diphenylhenicos-12-en-2-yl]phenyl]phenyl]-7'-isocyanospiro[acridine-9,9'-fluorene]-2'-carbonitrile is sourced from PubChem (CID 171726150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).