3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole

C72H46N4S — CID 58489546

IUPAC3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(S6(c7ccc8c(c7)c7ccc9c%10ccccc%10n(-c%10ccccc%10)c9c7n8-c7ccccc7)c7ccccc7-c7ccccc76)ccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C72H46N4S/c1-5-21-47(22-6-1)73-63-33-17-13-29-53(63)57-39-41-59-61-45-51(37-43-65(61)75(71(59)69(57)73)49-25-9-3-10-26-49)77(67-35-19-15-31-55(67)56-32-16-20-36-68(56)77)52-38-44-66-62(46-52)60-42-40-58-54-30-14-18-34-64(54)74(48-23-7-2-8-24-48)70(58)72(60)76(66)50-27-11-4-12-28-50/h1-46H
InChIKeyUFMHUYNSBKYFAH-UHFFFAOYSA-N
MW999.26 g/mol
LogP19.40
Rot. Bonds6

About 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole

3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole (PubChem CID 58489546) has the molecular formula C72H46N4S and a molecular weight of 999.26 g/mol. Its IUPAC name is 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole
PubChem CID58489546
Molecular FormulaC72H46N4S
Molecular Weight999.26 g/mol
Exact Mass998.34
IUPAC Name3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc4c5cc(S6(c7ccc8c(c7)c7ccc9c%10ccccc%10n(-c%10ccccc%10)c9c7n8-c7ccccc7)c7ccccc7-c7ccccc76)ccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C72H46N4S/c1-5-21-47(22-6-1)73-63-33-17-13-29-53(63)57-39-41-59-61-45-51(37-43-65(61)75(71(59)69(57)73)49-25-9-3-10-26-49)77(67-35-19-15-31-55(67)56-32-16-20-36-68(56)77)52-38-44-66-62(46-52)60-42-40-58-54-30-14-18-34-64(54)74(48-23-7-2-8-24-48)70(58)72(60)76(66)50-27-11-4-12-28-50/h1-46H
InChIKeyUFMHUYNSBKYFAH-UHFFFAOYSA-N
XLogP19.40
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.26
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The IUPAC name of 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole (CID 58489546) is 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole.
What is the SMILES notation for 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The canonical SMILES for 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3ccc4c5cc(S6(c7ccc8c(c7)c7ccc9c%10ccccc%10n(-c%10ccccc%10)c9c7n8-c7ccccc7)c7ccccc7-c7ccccc76)ccc5n(-c5ccccc5)c4c32)cc1.
What is the InChIKey of 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole?
The InChIKey is UFMHUYNSBKYFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4S/c1-5-21-47(22-6-1)73-63-33-17-13-29-53(63)57-39-41-59-61-45-51(37-43-65(61)75(71(59)69(57)73)49-25-9-3-10-26-49)77(67-35-19-15-31-55(67)56-32-16-20-36-68(56)77)52-38-44-66-62(46-52)60-42-40-58-54-30-14-18-34-64(54)74(48-23-7-2-8-24-48)70(58)72(60)76(66)50-27-11-4-12-28-50/h1-46H.
What are the key properties of 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole?
3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole has a molecular weight of 999.26 g/mol, XLogP of 19.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(11,12-diphenylindolo[2,3-a]carbazol-3-yl)dibenzothiophen-5-yl]-11,12-diphenylindolo[2,3-a]carbazole is sourced from PubChem (CID 58489546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).