N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine

C67H47NS — CID 176630470

IUPACN-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)sc4cccc(-c6ccc(-c7ccccc7)cc6)c45)ccc3-c3ccccc3)cc21
InChIInChI=1S/C67H47NS/c1-67(2)62-25-12-11-22-58(62)59-38-33-50(41-63(59)67)61-42-52(36-39-56(61)46-17-7-4-8-18-46)68(51-34-31-48(32-35-51)55-23-13-20-47-19-9-10-21-54(47)55)53-37-40-60-65(43-53)69-64-26-14-24-57(66(60)64)49-29-27-45(28-30-49)44-15-5-3-6-16-44/h3-43H,1-2H3
InChIKeyZRCVWXQZKCQPAD-UHFFFAOYSA-N
MW898.19 g/mol
LogP19.32
Rot. Bonds8

About N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine

N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 176630470) has the molecular formula C67H47NS and a molecular weight of 898.19 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID176630470
Molecular FormulaC67H47NS
Molecular Weight898.19 g/mol
Exact Mass897.34
IUPAC NameN-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)sc4cccc(-c6ccc(-c7ccccc7)cc6)c45)ccc3-c3ccccc3)cc21
InChIInChI=1S/C67H47NS/c1-67(2)62-25-12-11-22-58(62)59-38-33-50(41-63(59)67)61-42-52(36-39-56(61)46-17-7-4-8-18-46)68(51-34-31-48(32-35-51)55-23-13-20-47-19-9-10-21-54(47)55)53-37-40-60-65(43-53)69-64-26-14-24-57(66(60)64)49-29-27-45(28-30-49)44-15-5-3-6-16-44/h3-43H,1-2H3
InChIKeyZRCVWXQZKCQPAD-UHFFFAOYSA-N
XLogP19.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.19
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-7-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 58050517
N-[4-[2,5-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 176611444
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
9,9-dimethyl-7-naphthalen-1-yl-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 58050412
N-[9,9-dimethyl-7-(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-7-(4-phenylphenyl)fluoren-2-amine
CID 118428459
9,9-dimethyl-7-naphthalen-1-yl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118500254
9,9-dimethyl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine;N-[4-[4-(N-(3,4-diphenylphenyl)-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(N-(4-naphthalen-1-ylphenyl)-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]naphthalen-1-amine;N-phenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 161245127
4-(9,9-dimethylfluoren-2-yl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-7-ylphenyl)aniline
CID 170217739
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine (CID 176630470) is N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2ccc(-c3cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)sc4cccc(-c6ccc(-c7ccccc7)cc6)c45)ccc3-c3ccccc3)cc21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is ZRCVWXQZKCQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47NS/c1-67(2)62-25-12-11-22-58(62)59-38-33-50(41-63(59)67)61-42-52(36-39-56(61)46-17-7-4-8-18-46)68(51-34-31-48(32-35-51)55-23-13-20-47-19-9-10-21-54(47)55)53-37-40-60-65(43-53)69-64-26-14-24-57(66(60)64)49-29-27-45(28-30-49)44-15-5-3-6-16-44/h3-43H,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine?
N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 898.19 g/mol, XLogP of 19.32, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 176630470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).