3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline

C59H41NO — CID 138568692

IUPAC3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline
SMILESCc1ccc2c3c(ccc2c1)C1(c2ccccc2-c2c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)cccc21)c1ccc2cc(C)ccc2c1O3
InChIInChI=1S/C59H41NO/c1-38-23-31-49-43(35-38)27-33-54-57(49)61-58-50-32-24-39(2)36-44(50)28-34-55(58)59(54)52-21-10-9-19-51(52)56-48(20-12-22-53(56)59)42-15-11-18-47(37-42)60(45-16-7-4-8-17-45)46-29-25-41(26-30-46)40-13-5-3-6-14-40/h3-37H,1-2H3
InChIKeyOLDHNBMJVPVRIV-UHFFFAOYSA-N
MW779.98 g/mol
LogP15.88
Rot. Bonds5

About 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline

3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 138568692) has the molecular formula C59H41NO and a molecular weight of 779.98 g/mol. Its IUPAC name is 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline
PubChem CID138568692
Molecular FormulaC59H41NO
Molecular Weight779.98 g/mol
Exact Mass779.32
IUPAC Name3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline
SMILESCc1ccc2c3c(ccc2c1)C1(c2ccccc2-c2c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)cccc21)c1ccc2cc(C)ccc2c1O3
InChIInChI=1S/C59H41NO/c1-38-23-31-49-43(35-38)27-33-54-57(49)61-58-50-32-24-39(2)36-44(50)28-34-55(58)59(54)52-21-10-9-19-51(52)56-48(20-12-22-53(56)59)42-15-11-18-47(37-42)60(45-16-7-4-8-17-45)46-29-25-41(26-30-46)40-13-5-3-6-14-40/h3-37H,1-2H3
InChIKeyOLDHNBMJVPVRIV-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 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline with MolForge

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Related Compounds

4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-(4-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'-ylphenyl)aniline
CID 138568462
N-(3-phenylphenyl)-N-(4-phenylphenyl)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 135229554
CID 118153657
CID 118153657
9-methyl-N,9-diphenyl-N-(4-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'-ylphenyl)fluoren-2-amine
CID 138568382
N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]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 140918851
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-4-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138477053
N,N-bis(4-phenylphenyl)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'-amine
CID 140918835
N-(4-phenylphenyl)-3-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138476345
N-(4-phenylphenyl)-3-spiro[fluorene-9,9'-xanthene]-2-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138477772
N-(9,9-dimethylfluoren-2-yl)-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]-4'-ylphenyl)dibenzofuran-3-amine
CID 138568679
9,9-dimethyl-N-(2-phenylphenyl)-N-(4-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'-ylphenyl)fluoren-4-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-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)fluoren-2-amine;9,9-dimethyl-N-(3-phenylphenyl)-N-(4-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'-ylphenyl)fluoren-4-amine
CID 160813482
N,N-diphenyl-3-spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]-4-ylaniline;N,3-diphenyl-N-(4-spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]-4-ylphenyl)aniline;N-phenyl-N-(4-phenylphenyl)-3-spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]-4-ylaniline
CID 167535037

Frequently Asked Questions

What is the IUPAC name of 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline (CID 138568692) is 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline is Cc1ccc2c3c(ccc2c1)C1(c2ccccc2-c2c(-c4cccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)c4)cccc21)c1ccc2cc(C)ccc2c1O3.
What is the InChIKey of 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is OLDHNBMJVPVRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO/c1-38-23-31-49-43(35-38)27-33-54-57(49)61-58-50-32-24-39(2)36-44(50)28-34-55(58)59(54)52-21-10-9-19-51(52)56-48(20-12-22-53(56)59)42-15-11-18-47(37-42)60(45-16-7-4-8-17-45)46-29-25-41(26-30-46)40-13-5-3-6-14-40/h3-37H,1-2H3.
What are the key properties of 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline?
3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline 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 3-(7,19-dimethylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-13,9'-fluorene]-4'-yl)-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 138568692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).