N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline

C59H41NO — CID 138568705

IUPACN-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline
SMILESCc1cccc2c3c(ccc12)C1(c2ccccc2-c2cc(-c4ccccc4N(c4ccccc4)c4ccccc4-c4ccccc4)ccc21)c1ccc2c(C)cccc2c1O3
InChIInChI=1S/C59H41NO/c1-38-17-15-26-48-43(38)32-35-53-57(48)61-58-49-27-16-18-39(2)44(49)33-36-54(58)59(53)51-28-12-9-25-47(51)50-37-41(31-34-52(50)59)46-24-11-14-30-56(46)60(42-21-7-4-8-22-42)55-29-13-10-23-45(55)40-19-5-3-6-20-40/h3-37H,1-2H3
InChIKeyOHXHHQIVDPSTSN-UHFFFAOYSA-N
MW779.98 g/mol
LogP15.88
Rot. Bonds5

About N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline

N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline (PubChem CID 138568705) has the molecular formula C59H41NO and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline.

Molecular Properties

Compound NameN-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline
PubChem CID138568705
Molecular FormulaC59H41NO
Molecular Weight779.98 g/mol
Exact Mass779.32
IUPAC NameN-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline
SMILESCc1cccc2c3c(ccc12)C1(c2ccccc2-c2cc(-c4ccccc4N(c4ccccc4)c4ccccc4-c4ccccc4)ccc21)c1ccc2c(C)cccc2c1O3
InChIInChI=1S/C59H41NO/c1-38-17-15-26-48-43(38)32-35-53-57(48)61-58-49-27-16-18-39(2)44(49)33-36-54(58)59(53)51-28-12-9-25-47(51)50-37-41(31-34-52(50)59)46-24-11-14-30-56(46)60(42-21-7-4-8-22-42)55-29-13-10-23-45(55)40-19-5-3-6-20-40/h3-37H,1-2H3
InChIKeyOHXHHQIVDPSTSN-UHFFFAOYSA-N
XLogP15.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline with MolForge

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Related Compounds

N-(2-phenylphenyl)-N-(3-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)naphthalen-1-amine
CID 138568539
N-(2-phenylphenyl)-N-(2-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)naphthalen-1-amine
CID 138568533
N-[4-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-3-yl-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138477818
N-(2-phenylphenyl)-N-(9,9'-spirobi[fluorene]-3-yl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-4'-amine
CID 135229541
N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)aniline;N-[4-(4-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)aniline;2-(4-phenylphenyl)-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)-N-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)aniline
CID 157110202
2-phenyl-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138477572
N-phenyl-N-[2-(9,9,10,10-tetramethylphenanthren-3-yl)phenyl]-2-triphenylen-2-ylaniline
CID 176764727
N-phenyl-N-[2-(4-phenylphenyl)phenyl]spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-19-amine
CID 138582255
N-[4-(4-phenylphenyl)phenyl]-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 138477697
N-(2-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)naphthalen-1-amine
CID 167176862
N-[4-(3-phenylphenyl)phenyl]-2-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138476977
N-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-amine
CID 167176973

Frequently Asked Questions

What is the IUPAC name of N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline?
The IUPAC name of N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline (CID 138568705) is N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline.
What is the SMILES notation for N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline?
The canonical SMILES for N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline is Cc1cccc2c3c(ccc12)C1(c2ccccc2-c2cc(-c4ccccc4N(c4ccccc4)c4ccccc4-c4ccccc4)ccc21)c1ccc2c(C)cccc2c1O3.
What is the InChIKey of N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline?
The InChIKey is OHXHHQIVDPSTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO/c1-38-17-15-26-48-43(38)32-35-53-57(48)61-58-49-27-16-18-39(2)44(49)33-36-54(58)59(53)51-28-12-9-25-47(51)50-37-41(31-34-52(50)59)46-24-11-14-30-56(46)60(42-21-7-4-8-22-42)55-29-13-10-23-45(55)40-19-5-3-6-20-40/h3-37H,1-2H3.
What are the key properties of N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline?
N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline has a molecular weight of 779.98 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8,18-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-yl)phenyl]-N,2-diphenylaniline is sourced from PubChem (CID 138568705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).