N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine

C62H40N2S2 — CID 154624006

IUPACN-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccc7c(c6c5c4)Cc4ccccc4-7)cc3)cc2)c2ccc3sc4ccc5c(c4c3c2)Cc2ccccc2-5)cc1
InChIInChI=1S/C62H40N2S2/c1-3-13-43(14-4-1)63(47-27-31-57-55(37-47)61-53-35-41-11-7-9-17-49(41)51(53)29-33-59(61)65-57)45-23-19-39(20-24-45)40-21-25-46(26-22-40)64(44-15-5-2-6-16-44)48-28-32-58-56(38-48)62-54-36-42-12-8-10-18-50(42)52(54)30-34-60(62)66-58/h1-34,37-38H,35-36H2
InChIKeyBTBVWBAIBUYKDA-UHFFFAOYSA-N
MW877.15 g/mol
LogP18.17
Rot. Bonds7

About N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine

N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine (PubChem CID 154624006) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 g/mol. Its IUPAC name is N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine
PubChem CID154624006
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
IUPAC NameN-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine
SMILESc1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccc7c(c6c5c4)Cc4ccccc4-7)cc3)cc2)c2ccc3sc4ccc5c(c4c3c2)Cc2ccccc2-5)cc1
InChIInChI=1S/C62H40N2S2/c1-3-13-43(14-4-1)63(47-27-31-57-55(37-47)61-53-35-41-11-7-9-17-49(41)51(53)29-33-59(61)65-57)45-23-19-39(20-24-45)40-21-25-46(26-22-40)64(44-15-5-2-6-16-44)48-28-32-58-56(38-48)62-54-36-42-12-8-10-18-50(42)52(54)30-34-60(62)66-58/h1-34,37-38H,35-36H2
InChIKeyBTBVWBAIBUYKDA-UHFFFAOYSA-N
XLogP18.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine with MolForge

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Related Compounds

12H-fluoreno[2,1-b][1]benzothiole
CID 122434434
N-[4-(9H-fluoren-1-yl)phenyl]-4-[4-(N-[4-(9H-fluoren-1-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 157272103
4-(9H-fluoren-1-yl)-3-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 134320795
3-(9H-fluoren-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 146386867
N,N-diphenyl-9H-fluoren-2-amine
CID 20734444
9-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-2-amine
CID 166055432
N-(4-naphthalen-2-ylphenyl)-N-phenyl-9-(4-phenylnaphthalen-1-yl)dibenzothiophen-2-amine
CID 166055489
4-(9H-fluoren-3-yl)-N,N-diphenylaniline
CID 157436916
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
CID 161406225
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine?
The IUPAC name of N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine (CID 154624006) is N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine is c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccc7c(c6c5c4)Cc4ccccc4-7)cc3)cc2)c2ccc3sc4ccc5c(c4c3c2)Cc2ccccc2-5)cc1.
What is the InChIKey of N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine?
The InChIKey is BTBVWBAIBUYKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S2/c1-3-13-43(14-4-1)63(47-27-31-57-55(37-47)61-53-35-41-11-7-9-17-49(41)51(53)29-33-59(61)65-57)45-23-19-39(20-24-45)40-21-25-46(26-22-40)64(44-15-5-2-6-16-44)48-28-32-58-56(38-48)62-54-36-42-12-8-10-18-50(42)52(54)30-34-60(62)66-58/h1-34,37-38H,35-36H2.
What are the key properties of N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine?
N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine has a molecular weight of 877.15 g/mol, XLogP of 18.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[N-(12H-fluoreno[2,1-b][1]benzothiol-2-yl)anilino]phenyl]phenyl]-N-phenyl-12H-fluoreno[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 154624006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).