3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline

C52H37F6N3 — CID 88854808

IUPAC3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCc1cccc(N(c2ccc(-c3ccc4[nH]c5ccc(-c6ccc(N(c7cccc(C)c7)c7cccc(C(F)(F)F)c7)cc6)cc5c4c3)cc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C52H37F6N3/c1-33-7-3-11-43(27-33)60(45-13-5-9-39(31-45)51(53,54)55)41-21-15-35(16-22-41)37-19-25-49-47(29-37)48-30-38(20-26-50(48)59-49)36-17-23-42(24-18-36)61(44-12-4-8-34(2)28-44)46-14-6-10-40(32-46)52(56,57)58/h3-32,59H,1-2H3
InChIKeyNYLHJLVPCNECRY-UHFFFAOYSA-N
MW817.88 g/mol
LogP16.25
Rot. Bonds8

About 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline

3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline (PubChem CID 88854808) has the molecular formula C52H37F6N3 and a molecular weight of 817.88 g/mol. Its IUPAC name is 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
PubChem CID88854808
Molecular FormulaC52H37F6N3
Molecular Weight817.88 g/mol
Exact Mass817.29
IUPAC Name3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline
SMILESCc1cccc(N(c2ccc(-c3ccc4[nH]c5ccc(-c6ccc(N(c7cccc(C)c7)c7cccc(C(F)(F)F)c7)cc6)cc5c4c3)cc2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C52H37F6N3/c1-33-7-3-11-43(27-33)60(45-13-5-9-39(31-45)51(53,54)55)41-21-15-35(16-22-41)37-19-25-49-47(29-37)48-30-38(20-26-50(48)59-49)36-17-23-42(24-18-36)61(44-12-4-8-34(2)28-44)46-14-6-10-40(32-46)52(56,57)58/h3-32,59H,1-2H3
InChIKeyNYLHJLVPCNECRY-UHFFFAOYSA-N
XLogP16.25
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.88
LogP ≤ 516.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline (CID 88854808) is 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline is Cc1cccc(N(c2ccc(-c3ccc4[nH]c5ccc(-c6ccc(N(c7cccc(C)c7)c7cccc(C(F)(F)F)c7)cc6)cc5c4c3)cc2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline?
The InChIKey is NYLHJLVPCNECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37F6N3/c1-33-7-3-11-43(27-33)60(45-13-5-9-39(31-45)51(53,54)55)41-21-15-35(16-22-41)37-19-25-49-47(29-37)48-30-38(20-26-50(48)59-49)36-17-23-42(24-18-36)61(44-12-4-8-34(2)28-44)46-14-6-10-40(32-46)52(56,57)58/h3-32,59H,1-2H3.
What are the key properties of 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline?
3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline has a molecular weight of 817.88 g/mol, XLogP of 16.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[6-[4-(3-methyl-N-[3-(trifluoromethyl)phenyl]anilino)phenyl]-9H-carbazol-3-yl]phenyl]-N-[3-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 88854808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).