5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

C66H48N2O2 — CID 121275433

IUPAC5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
SMILESCC1(c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4oc32)C=CC(N(c2ccccc2)c2cccc3c2oc2ccccc23)=CC1
InChIInChI=1S/C66H48N2O2/c1-65(2)57-26-14-12-22-49(57)50-33-30-46(40-58(50)65)67(43-17-6-4-7-18-43)47-31-34-55-61(41-47)70-64-54-32-29-42(39-56(54)48-21-10-11-24-52(48)62(55)64)66(3)37-35-45(36-38-66)68(44-19-8-5-9-20-44)59-27-16-25-53-51-23-13-15-28-60(51)69-63(53)59/h4-37,39-41H,38H2,1-3H3
InChIKeyAGLQBNBFTQAJKO-UHFFFAOYSA-N
MW901.12 g/mol
LogP18.51
Rot. Bonds7

About 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine

5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 121275433) has the molecular formula C66H48N2O2 and a molecular weight of 901.12 g/mol. Its IUPAC name is 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

Compound Name5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
PubChem CID121275433
Molecular FormulaC66H48N2O2
Molecular Weight901.12 g/mol
Exact Mass900.37
IUPAC Name5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
SMILESCC1(c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4oc32)C=CC(N(c2ccccc2)c2cccc3c2oc2ccccc23)=CC1
InChIInChI=1S/C66H48N2O2/c1-65(2)57-26-14-12-22-49(57)50-33-30-46(40-58(50)65)67(43-17-6-4-7-18-43)47-31-34-55-61(41-47)70-64-54-32-29-42(39-56(54)48-21-10-11-24-52(48)62(55)64)66(3)37-35-45(36-38-66)68(44-19-8-5-9-20-44)59-27-16-25-53-51-23-13-15-28-60(51)69-63(53)59/h4-37,39-41H,38H2,1-3H3
InChIKeyAGLQBNBFTQAJKO-UHFFFAOYSA-N
XLogP18.51
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.12
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine with MolForge

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Related Compounds

3-(4-dibenzofuran-4-ylphenyl)-6,6,12,12-tetramethyl-N-(4-methyl-4-phenylcyclohexa-1,5-dien-1-yl)-N-phenylindeno[2,1-h]fluoren-1-amine
CID 142540819
N-[4-(9,9-dimethylfluoren-2-yl)cyclohexa-1,5-dien-1-yl]-N-triphenylen-2-yldibenzofuran-4-amine
CID 144660759
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]naphthalen-1-yl]-N-phenyldibenzofuran-4-amine
CID 71126683
N-(9,9-dimethylfluoren-2-yl)-N-tetraphenylen-2-yldibenzofuran-4-amine
CID 139298060
5-N-dibenzofuran-4-yl-8,8,20-trimethyl-5-N,16-N,16-N-triphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633640
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine
CID 140708944
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-(9,9-dimethylfluoren-2-yl)-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161205657
N-(4-dibenzofuran-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)triphenylen-2-amine
CID 118214526
5-N,16-N-di(dibenzofuran-4-yl)-5-N,16-N-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633431
2-N,6-N-di(dibenzofuran-4-yl)-2-N,6-N-bis(9,9-dimethylfluoren-2-yl)-9,10-diphenylanthracene-2,6-diamine
CID 89254675
N-dibenzofuran-3-yl-N-(9,9-dimethylfluoren-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-amine
CID 170383733
N-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyldibenzofuran-4-amine
CID 70808668

Frequently Asked Questions

What is the IUPAC name of 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The IUPAC name of 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine (CID 121275433) is 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine.
What is the SMILES notation for 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The canonical SMILES for 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is CC1(c2ccc3c(c2)c2ccccc2c2c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4oc32)C=CC(N(c2ccccc2)c2cccc3c2oc2ccccc23)=CC1.
What is the InChIKey of 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
The InChIKey is AGLQBNBFTQAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2O2/c1-65(2)57-26-14-12-22-49(57)50-33-30-46(40-58(50)65)67(43-17-6-4-7-18-43)47-31-34-55-61(41-47)70-64-54-32-29-42(39-56(54)48-21-10-11-24-52(48)62(55)64)66(3)37-35-45(36-38-66)68(44-19-8-5-9-20-44)59-27-16-25-53-51-23-13-15-28-60(51)69-63(53)59/h4-37,39-41H,38H2,1-3H3.
What are the key properties of 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine?
5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 901.12 g/mol, XLogP of 18.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(N-dibenzofuran-4-ylanilino)-1-methylcyclohexa-2,4-dien-1-yl]-N-(9,9-dimethylfluoren-2-yl)-N-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 121275433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).