3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine

C86H50N10S2 — CID 129089168

IUPAC3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccc2c3nccnc3c3ccc(N4c5ccc(-n6c7ccccc7c7ccccc76)cc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3c2n1
InChIInChI=1S/C86H50N10S2/c1-9-25-65-55(17-1)56-18-2-10-26-66(56)91(65)51-33-39-73-77(47-51)97-78-48-52(92-67-27-11-3-19-57(67)58-20-4-12-28-68(58)92)34-40-74(78)95(73)81-43-37-63-83-84(88-46-45-87-83)64-38-44-82(90-86(64)85(63)89-81)96-75-41-35-53(93-69-29-13-5-21-59(69)60-22-6-14-30-70(60)93)49-79(75)98-80-50-54(36-42-76(80)96)94-71-31-15-7-23-61(71)62-24-8-16-32-72(62)94/h1-50H
InChIKeyBUWQPQSGOKSMEY-UHFFFAOYSA-N
MW1287.55 g/mol
LogP22.98
Rot. Bonds6

About 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine

3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine (PubChem CID 129089168) has the molecular formula C86H50N10S2 and a molecular weight of 1287.55 g/mol. Its IUPAC name is 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine.

Molecular Properties

Compound Name3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine
PubChem CID129089168
Molecular FormulaC86H50N10S2
Molecular Weight1287.55 g/mol
Exact Mass1286.37
IUPAC Name3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccc2c3nccnc3c3ccc(N4c5ccc(-n6c7ccccc7c7ccccc76)cc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3c2n1
InChIInChI=1S/C86H50N10S2/c1-9-25-65-55(17-1)56-18-2-10-26-66(56)91(65)51-33-39-73-77(47-51)97-78-48-52(92-67-27-11-3-19-57(67)58-20-4-12-28-68(58)92)34-40-74(78)95(73)81-43-37-63-83-84(88-46-45-87-83)64-38-44-82(90-86(64)85(63)89-81)96-75-41-35-53(93-69-29-13-5-21-59(69)60-22-6-14-30-70(60)93)49-79(75)98-80-50-54(36-42-76(80)96)94-71-31-15-7-23-61(71)62-24-8-16-32-72(62)94/h1-50H
InChIKeyBUWQPQSGOKSMEY-UHFFFAOYSA-N
XLogP22.98
TPSA77.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.55
LogP ≤ 522.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine?
The IUPAC name of 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine (CID 129089168) is 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine.
What is the SMILES notation for 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine?
The canonical SMILES for 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine is c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccc2c3nccnc3c3ccc(N4c5ccc(-n6c7ccccc7c7ccccc76)cc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)nc3c2n1.
What is the InChIKey of 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine?
The InChIKey is BUWQPQSGOKSMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H50N10S2/c1-9-25-65-55(17-1)56-18-2-10-26-66(56)91(65)51-33-39-73-77(47-51)97-78-48-52(92-67-27-11-3-19-57(67)58-20-4-12-28-68(58)92)34-40-74(78)95(73)81-43-37-63-83-84(88-46-45-87-83)64-38-44-82(90-86(64)85(63)89-81)96-75-41-35-53(93-69-29-13-5-21-59(69)60-22-6-14-30-70(60)93)49-79(75)98-80-50-54(36-42-76(80)96)94-71-31-15-7-23-61(71)62-24-8-16-32-72(62)94/h1-50H.
What are the key properties of 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine?
3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine has a molecular weight of 1287.55 g/mol, XLogP of 22.98, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-di(carbazol-9-yl)-10-[7-[3,7-di(carbazol-9-yl)phenothiazin-10-yl]pyrazino[2,3-f][1,10]phenanthrolin-10-yl]phenothiazine is sourced from PubChem (CID 129089168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).