N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline

C67H45NS — CID 168839391

IUPACN-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3cccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1
InChIInChI=1S/C67H45NS/c1-4-17-46(18-5-1)50-19-14-25-56(43-50)68(55-40-37-49(38-41-55)58-29-16-32-65-66(58)60-28-11-13-31-64(60)69-65)57-26-15-20-51(44-57)47-33-35-48(36-34-47)52-39-42-63-61(45-52)59-27-10-12-30-62(59)67(63,53-21-6-2-7-22-53)54-23-8-3-9-24-54/h1-45H
InChIKeyCZTBHTLTLKNNJT-UHFFFAOYSA-N
MW896.17 g/mol
LogP18.56
Rot. Bonds9

About N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline

N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline (PubChem CID 168839391) has the molecular formula C67H45NS and a molecular weight of 896.17 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
PubChem CID168839391
Molecular FormulaC67H45NS
Molecular Weight896.17 g/mol
Exact Mass895.33
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3cccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1
InChIInChI=1S/C67H45NS/c1-4-17-46(18-5-1)50-19-14-25-56(43-50)68(55-40-37-49(38-41-55)58-29-16-32-65-66(58)60-28-11-13-31-64(60)69-65)57-26-15-20-51(44-57)47-33-35-48(36-34-47)52-39-42-63-61(45-52)59-27-10-12-30-62(59)67(63,53-21-6-2-7-22-53)54-23-8-3-9-24-54/h1-45H
InChIKeyCZTBHTLTLKNNJT-UHFFFAOYSA-N
XLogP18.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.17
LogP ≤ 518.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline
CID 168839988
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168840212
N-(4-dibenzothiophen-1-ylphenyl)-N-phenyl-3-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 167177079
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(9-phenylfluoren-9-yl)phenyl]-9,9'-spirobi[fluorene]-3-amine
CID 121381508
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 168807272
N-(3-dibenzothiophen-4-ylphenyl)-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-9,9-diphenylfluoren-3-amine
CID 121425102
N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
3-(9,9-diphenylfluoren-3-yl)-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-N-phenylaniline
CID 162510737
N,N-bis[3-(9,9-diphenylfluoren-3-yl)phenyl]-3-phenylaniline
CID 162510714
N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 177116801
N,8-diphenyl-N-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophen-2-amine
CID 138669021

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline (CID 168839391) is N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline is c1ccc(-c2cccc(N(c3ccc(-c4cccc5sc6ccccc6c45)cc3)c3cccc(-c4ccc(-c5ccc6c(c5)-c5ccccc5C6(c5ccccc5)c5ccccc5)cc4)c3)c2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline?
The InChIKey is CZTBHTLTLKNNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45NS/c1-4-17-46(18-5-1)50-19-14-25-56(43-50)68(55-40-37-49(38-41-55)58-29-16-32-65-66(58)60-28-11-13-31-64(60)69-65)57-26-15-20-51(44-57)47-33-35-48(36-34-47)52-39-42-63-61(45-52)59-27-10-12-30-62(59)67(63,53-21-6-2-7-22-53)54-23-8-3-9-24-54/h1-45H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline?
N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline has a molecular weight of 896.17 g/mol, XLogP of 18.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-N-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-3-phenylaniline is sourced from PubChem (CID 168839391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).