N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine

C69H47NOS — CID 177098854

IUPACN-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(N(c5ccc(-c6ccc7c(c6)OCS7)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)cc32)cc1
InChIInChI=1S/C69H47NOS/c1-5-19-51(20-6-1)68(52-21-7-2-8-22-52)62-30-15-13-28-58(62)60-39-34-49(43-64(60)68)48-18-17-27-56(42-48)70(55-36-32-47(33-37-55)50-35-41-67-66(44-50)71-46-72-67)57-38-40-61-59-29-14-16-31-63(59)69(65(61)45-57,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-45H,46H2
InChIKeyQNUJRPCNIXONES-UHFFFAOYSA-N
MW938.21 g/mol
LogP17.66
Rot. Bonds9

About N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine

N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine (PubChem CID 177098854) has the molecular formula C69H47NOS and a molecular weight of 938.21 g/mol. Its IUPAC name is N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine
PubChem CID177098854
Molecular FormulaC69H47NOS
Molecular Weight938.21 g/mol
Exact Mass937.34
IUPAC NameN-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(N(c5ccc(-c6ccc7c(c6)OCS7)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)cc32)cc1
InChIInChI=1S/C69H47NOS/c1-5-19-51(20-6-1)68(52-21-7-2-8-22-52)62-30-15-13-28-58(62)60-39-34-49(43-64(60)68)48-18-17-27-56(42-48)70(55-36-32-47(33-37-55)50-35-41-67-66(44-50)71-46-72-67)57-38-40-61-59-29-14-16-31-63(59)69(65(61)45-57,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-45H,46H2
InChIKeyQNUJRPCNIXONES-UHFFFAOYSA-N
XLogP17.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.21
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1,3-benzoxathiol-5-yl)phenyl]-N-(9,9-diphenylfluoren-3-yl)-9,9-diphenylfluoren-2-amine
CID 177098774
N,9,9-triphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 86198899
N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-(9,9-diphenylfluoren-2-yl)-9,9-diphenylfluoren-2-amine
CID 159624987
N-[4-(7,7-diphenylbenzo[a]phenalen-9-yl)phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 118532996
9,9-diphenyl-N-(4-phenylphenyl)-N-[3-[3-(9-phenylxanthen-9-yl)phenyl]phenyl]fluoren-2-amine
CID 90154251
9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121464320
N,7'-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 166679420
N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-3-amine;N-[4-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 161038033
N-(9,9-diphenylfluoren-3-yl)-9,9-diphenyl-N-[3-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 121423591
N-[4-[4-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
CID 166565630
N-(2,4-diphenylphenyl)-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine;9,9-diphenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 159111401
7-[7-[9,9-diphenyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-diphenylfluoren-2-yl]-N,N,9,9-tetraphenylfluoren-2-amine
CID 101429725

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine?
The IUPAC name of N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine (CID 177098854) is N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine.
What is the SMILES notation for N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine?
The canonical SMILES for N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4cccc(N(c5ccc(-c6ccc7c(c6)OCS7)cc5)c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)c4)cc32)cc1.
What is the InChIKey of N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine?
The InChIKey is QNUJRPCNIXONES-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47NOS/c1-5-19-51(20-6-1)68(52-21-7-2-8-22-52)62-30-15-13-28-58(62)60-39-34-49(43-64(60)68)48-18-17-27-56(42-48)70(55-36-32-47(33-37-55)50-35-41-67-66(44-50)71-46-72-67)57-38-40-61-59-29-14-16-31-63(59)69(65(61)45-57,53-23-9-3-10-24-53)54-25-11-4-12-26-54/h1-45H,46H2.
What are the key properties of N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine?
N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine has a molecular weight of 938.21 g/mol, XLogP of 17.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxathiol-6-yl)phenyl]-N-[3-(9,9-diphenylfluoren-2-yl)phenyl]-9,9-diphenylfluoren-2-amine is sourced from PubChem (CID 177098854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).