N-(4-dibenzothiophen-4-ylphenyl)-2-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

C69H43NOS — CID 135229817

IUPACN-(4-dibenzothiophen-4-ylphenyl)-2-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
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C69H43NOS/c1-2-16-44(17-3-1)51-20-9-12-30-63(51)70(50-40-34-48(35-41-50)55-26-14-27-57-56-23-10-13-31-64(56)72-68(55)57)49-38-32-47(33-39-49)52-25-15-29-60-65(52)58-24-8-11-28-59(58)69(60)61-42-36-45-18-4-6-21-53(45)66(61)71-67-54-22-7-5-19-46(54)37-43-62(67)69/h1-43H
InChIKeyVYCMINCQLSHSJJ-UHFFFAOYSA-N
MW934.18 g/mol
LogP19.30
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-2-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

N-(4-dibenzothiophen-4-ylphenyl)-2-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 (PubChem CID 135229817) has the molecular formula C69H43NOS and a molecular weight of 934.18 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-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.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-2-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
PubChem CID135229817
Molecular FormulaC69H43NOS
Molecular Weight934.18 g/mol
Exact Mass933.31
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-2-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
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C69H43NOS/c1-2-16-44(17-3-1)51-20-9-12-30-63(51)70(50-40-34-48(35-41-50)55-26-14-27-57-56-23-10-13-31-64(56)72-68(55)57)49-38-32-47(33-39-49)52-25-15-29-60-65(52)58-24-8-11-28-59(58)69(60)61-42-36-45-18-4-6-21-53(45)66(61)71-67-54-22-7-5-19-46(54)37-43-62(67)69/h1-43H
InChIKeyVYCMINCQLSHSJJ-UHFFFAOYSA-N
XLogP19.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.18
LogP ≤ 519.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-dibenzothiophen-4-ylphenyl)-2-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 with MolForge

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Related Compounds

N-phenyl-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]-4'-ylphenyl)dibenzothiophen-4-amine
CID 138568311
N-(4-dibenzothiophen-3-ylphenyl)-2-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]-2'-ylphenyl)aniline;N-(4-dibenzothiophen-3-ylphenyl)-3-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]-2'-ylphenyl)aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-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]-2'-ylphenyl)aniline
CID 160825349
N-(4-dibenzothiophen-2-ylphenyl)-4-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 135229572
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-(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)dibenzothiophen-4-amine
CID 138568677
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-(9,9-dimethylfluoren-2-yl)-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)dibenzothiophen-1-amine
CID 135229601
N-phenyl-N-(4-spiro[benzo[c]xanthene-7,9'-fluorene]-2'-ylphenyl)dibenzothiophen-4-amine
CID 172539722
N-(3-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)dibenzothiophen-3-amine
CID 138568553
(Z)-but-2-ene;N-(4-dibenzothiophen-2-ylphenyl)-2-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]-2'-ylphenyl)aniline
CID 145292094
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2,4,6,8,10,12,16,18,20,22-undecaen-9-amine
CID 171757515
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

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-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?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-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 135229817) is N-(4-dibenzothiophen-4-ylphenyl)-2-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.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-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?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-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 is c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3-c3ccccc3C43c4ccc5ccccc5c4Oc4c3ccc3ccccc43)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-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?
The InChIKey is VYCMINCQLSHSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43NOS/c1-2-16-44(17-3-1)51-20-9-12-30-63(51)70(50-40-34-48(35-41-50)55-26-14-27-57-56-23-10-13-31-64(56)72-68(55)57)49-38-32-47(33-39-49)52-25-15-29-60-65(52)58-24-8-11-28-59(58)69(60)61-42-36-45-18-4-6-21-53(45)66(61)71-67-54-22-7-5-19-46(54)37-43-62(67)69/h1-43H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-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?
N-(4-dibenzothiophen-4-ylphenyl)-2-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 has a molecular weight of 934.18 g/mol, XLogP of 19.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-2-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 is sourced from PubChem (CID 135229817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).