2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile

C68H46N4O2 — CID 163583021

IUPAC2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile
SMILESCc1cccc2c1oc1c(N(c3ccc4c(c3)-c3cc(N(c5ccccc5C#N)c5cccc6c5oc5c(C)cccc56)ccc3C43c4ccccc4C(C)(C)c4ccccc43)c3ccccc3C#N)cccc12
InChIInChI=1S/C68H46N4O2/c1-41-17-13-21-47-49-23-15-31-61(65(49)73-63(41)47)71(59-29-11-5-19-43(59)39-69)45-33-35-53-51(37-45)52-38-46(34-36-54(52)68(53)57-27-9-7-25-55(57)67(3,4)56-26-8-10-28-58(56)68)72(60-30-12-6-20-44(60)40-70)62-32-16-24-50-48-22-14-18-42(2)64(48)74-66(50)62/h5-38H,1-4H3
InChIKeyGJDMTEDTEOXXGD-UHFFFAOYSA-N
MW951.14 g/mol
LogP17.79
Rot. Bonds6

About 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile

2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile (PubChem CID 163583021) has the molecular formula C68H46N4O2 and a molecular weight of 951.14 g/mol. Its IUPAC name is 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile
PubChem CID163583021
Molecular FormulaC68H46N4O2
Molecular Weight951.14 g/mol
Exact Mass950.36
IUPAC Name2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile
SMILESCc1cccc2c1oc1c(N(c3ccc4c(c3)-c3cc(N(c5ccccc5C#N)c5cccc6c5oc5c(C)cccc56)ccc3C43c4ccccc4C(C)(C)c4ccccc43)c3ccccc3C#N)cccc12
InChIInChI=1S/C68H46N4O2/c1-41-17-13-21-47-49-23-15-31-61(65(49)73-63(41)47)71(59-29-11-5-19-43(59)39-69)45-33-35-53-51(37-45)52-38-46(34-36-54(52)68(53)57-27-9-7-25-55(57)67(3,4)56-26-8-10-28-58(56)68)72(60-30-12-6-20-44(60)40-70)62-32-16-24-50-48-22-14-18-42(2)64(48)74-66(50)62/h5-38H,1-4H3
InChIKeyGJDMTEDTEOXXGD-UHFFFAOYSA-N
XLogP17.79
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.14
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile with MolForge

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Related Compounds

9,9-dimethyl-3-N',6-N'-bis(6-methyldibenzofuran-4-yl)-3-N',6-N'-bis[2-(trifluoromethyl)phenyl]spiro[anthracene-10,9'-fluorene]-3',6'-diamine
CID 162610303
9,9-dimethyl-3-N',6-N'-bis(6-methyldibenzofuran-4-yl)-3-N',6-N'-bis[4-(trifluoromethoxy)phenyl]spiro[anthracene-10,9'-fluorene]-3',6'-diamine
CID 163643804
6-(N-[7'-(N-(6-cyanodibenzofuran-4-yl)-3,5-difluoroanilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl]-3,5-difluoroanilino)dibenzofuran-4-carbonitrile
CID 153110788
9,9-dimethyl-2-N',7-N'-bis(6-methyldibenzofuran-4-yl)-2-N',7-N'-bis[4-(trifluoromethyl)phenyl]spiro[anthracene-10,9'-fluorene]-2',7'-diamine
CID 163743757
N-(9,9-dimethylfluoren-3-yl)-N-naphthalen-1-yldibenzofuran-4-amine
CID 118405712
N,N-bis(9,9-dimethylfluoren-2-yl)-6-(9-phenylfluoren-9-yl)dibenzofuran-4-amine
CID 169022061
N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167177941
7-N',17-N'-bis(6-ethyldibenzofuran-4-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine;7-N',17-N'-bis(6-methyldibenzofuran-4-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 160873998
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yldibenzofuran-4-amine
CID 159624894
N-[4-[4-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 71126808
N-(9,9-dimethylfluoren-2-yl)-6-methyl-N-(4-phenylphenyl)dibenzofuran-4-amine;1-methylsulfanylpropane
CID 144782082
12,12-dimethyl-7-N,17-N-bis(6-methyldibenzofuran-4-yl)-7-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90140416

Frequently Asked Questions

What is the IUPAC name of 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile?
The IUPAC name of 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile (CID 163583021) is 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile?
The canonical SMILES for 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile is Cc1cccc2c1oc1c(N(c3ccc4c(c3)-c3cc(N(c5ccccc5C#N)c5cccc6c5oc5c(C)cccc56)ccc3C43c4ccccc4C(C)(C)c4ccccc43)c3ccccc3C#N)cccc12.
What is the InChIKey of 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile?
The InChIKey is GJDMTEDTEOXXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4O2/c1-41-17-13-21-47-49-23-15-31-61(65(49)73-63(41)47)71(59-29-11-5-19-43(59)39-69)45-33-35-53-51(37-45)52-38-46(34-36-54(52)68(53)57-27-9-7-25-55(57)67(3,4)56-26-8-10-28-58(56)68)72(60-30-12-6-20-44(60)40-70)62-32-16-24-50-48-22-14-18-42(2)64(48)74-66(50)62/h5-38H,1-4H3.
What are the key properties of 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile?
2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile has a molecular weight of 951.14 g/mol, XLogP of 17.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6'-(2-cyano-N-(6-methyldibenzofuran-4-yl)anilino)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl]-(6-methyldibenzofuran-4-yl)amino]benzonitrile is sourced from PubChem (CID 163583021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).