N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline

C51H49ClN2S — CID 166949997

IUPACN,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N2c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C51H49ClN2S/c1-36-34-45(53(39-30-26-37(27-31-39)50(2,3)4)40-32-28-38(29-33-40)51(5,6)7)49(52)46(35-36)54-43-22-14-16-24-47(43)55(41-18-10-8-11-19-41,42-20-12-9-13-21-42)48-25-17-15-23-44(48)54/h8-35H,1-7H3
InChIKeyVCDJQONOINSKBV-UHFFFAOYSA-N
MW757.49 g/mol
LogP15.84
Rot. Bonds6

About N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline

N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline (PubChem CID 166949997) has the molecular formula C51H49ClN2S and a molecular weight of 757.49 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline
PubChem CID166949997
Molecular FormulaC51H49ClN2S
Molecular Weight757.49 g/mol
Exact Mass756.33
IUPAC NameN,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline
SMILESCc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N2c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C51H49ClN2S/c1-36-34-45(53(39-30-26-37(27-31-39)50(2,3)4)40-32-28-38(29-33-40)51(5,6)7)49(52)46(35-36)54-43-22-14-16-24-47(43)55(41-18-10-8-11-19-41,42-20-12-9-13-21-42)48-25-17-15-23-44(48)54/h8-35H,1-7H3
InChIKeyVCDJQONOINSKBV-UHFFFAOYSA-N
XLogP15.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.49
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline (CID 166949997) is N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline is Cc1cc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)c(Cl)c(N2c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)c1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline?
The InChIKey is VCDJQONOINSKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClN2S/c1-36-34-45(53(39-30-26-37(27-31-39)50(2,3)4)40-32-28-38(29-33-40)51(5,6)7)49(52)46(35-36)54-43-22-14-16-24-47(43)55(41-18-10-8-11-19-41,42-20-12-9-13-21-42)48-25-17-15-23-44(48)54/h8-35H,1-7H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline?
N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline has a molecular weight of 757.49 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-2-chloro-3-(5,5-diphenylphenothiazin-10-yl)-5-methylaniline is sourced from PubChem (CID 166949997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).