N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline

C66H40N2OS2 — CID 88567796

IUPACN,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c4oc5c(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccc(-c8cccc9c8sc8ccccc89)cc7)cc6)cccc5c4ccc32)cc1
InChIInChI=1S/C66H40N2OS2/c1-2-13-44(14-3-1)68-58-24-7-4-17-57(58)62-59(68)40-39-54-53-21-10-18-48(63(53)69-64(54)62)41-27-33-45(34-28-41)67(46-35-29-42(30-36-46)49-19-11-22-55-51-15-5-8-25-60(51)70-65(49)55)47-37-31-43(32-38-47)50-20-12-23-56-52-16-6-9-26-61(52)71-66(50)56/h1-40H
InChIKeyKTLFTNDCMKLORI-UHFFFAOYSA-N
MW941.19 g/mol
LogP19.89
Rot. Bonds7

About N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline

N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline (PubChem CID 88567796) has the molecular formula C66H40N2OS2 and a molecular weight of 941.19 g/mol. Its IUPAC name is N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline
PubChem CID88567796
Molecular FormulaC66H40N2OS2
Molecular Weight941.19 g/mol
Exact Mass940.26
IUPAC NameN,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline
SMILESc1ccc(-n2c3ccccc3c3c4oc5c(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccc(-c8cccc9c8sc8ccccc89)cc7)cc6)cccc5c4ccc32)cc1
InChIInChI=1S/C66H40N2OS2/c1-2-13-44(14-3-1)68-58-24-7-4-17-57(58)62-59(68)40-39-54-53-21-10-18-48(63(53)69-64(54)62)41-27-33-45(34-28-41)67(46-35-29-42(30-36-46)49-19-11-22-55-51-15-5-8-25-60(51)70-65(49)55)47-37-31-43(32-38-47)50-20-12-23-56-52-16-6-9-26-61(52)71-66(50)56/h1-40H
InChIKeyKTLFTNDCMKLORI-UHFFFAOYSA-N
XLogP19.89
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.19
LogP ≤ 519.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline?
The IUPAC name of N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline (CID 88567796) is N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline.
What is the SMILES notation for N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline?
The canonical SMILES for N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline is c1ccc(-n2c3ccccc3c3c4oc5c(-c6ccc(N(c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccc(-c8cccc9c8sc8ccccc89)cc7)cc6)cccc5c4ccc32)cc1.
What is the InChIKey of N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline?
The InChIKey is KTLFTNDCMKLORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2OS2/c1-2-13-44(14-3-1)68-58-24-7-4-17-57(58)62-59(68)40-39-54-53-21-10-18-48(63(53)69-64(54)62)41-27-33-45(34-28-41)67(46-35-29-42(30-36-46)49-19-11-22-55-51-15-5-8-25-60(51)70-65(49)55)47-37-31-43(32-38-47)50-20-12-23-56-52-16-6-9-26-61(52)71-66(50)56/h1-40H.
What are the key properties of N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline?
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline has a molecular weight of 941.19 g/mol, XLogP of 19.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(5-phenyl-[1]benzofuro[3,2-c]carbazol-11-yl)aniline is sourced from PubChem (CID 88567796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).