10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine

C90H54N12S3 — CID 148658400

IUPAC10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine
SMILESc1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2)n1
InChIInChI=1S/C90H54N12S3/c1-7-25-67-61(19-1)62-20-2-8-26-68(62)97(67)58-37-40-76-82(52-58)103-79-34-16-13-31-73(79)100(76)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-74-32-14-17-35-80(74)104-83-53-59(38-41-77(83)101)98-69-27-9-3-21-63(69)64-22-4-10-28-70(64)98)51-57(50-55)90-93-48-45-87(96-90)102-75-33-15-18-36-81(75)105-84-54-60(39-42-78(84)102)99-71-29-11-5-23-65(71)66-24-6-12-30-72(66)99/h1-54H
InChIKeyNNHGFKAFVPHHST-UHFFFAOYSA-N
MW1399.71 g/mol
LogP24.15
Rot. Bonds9

About 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine

10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine (PubChem CID 148658400) has the molecular formula C90H54N12S3 and a molecular weight of 1399.71 g/mol. Its IUPAC name is 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine.

Molecular Properties

Compound Name10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine
PubChem CID148658400
Molecular FormulaC90H54N12S3
Molecular Weight1399.71 g/mol
Exact Mass1398.38
IUPAC Name10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine
SMILESc1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2)n1
InChIInChI=1S/C90H54N12S3/c1-7-25-67-61(19-1)62-20-2-8-26-68(62)97(67)58-37-40-76-82(52-58)103-79-34-16-13-31-73(79)100(76)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-74-32-14-17-35-80(74)104-83-53-59(38-41-77(83)101)98-69-27-9-3-21-63(69)64-22-4-10-28-70(64)98)51-57(50-55)90-93-48-45-87(96-90)102-75-33-15-18-36-81(75)105-84-54-60(39-42-78(84)102)99-71-29-11-5-23-65(71)66-24-6-12-30-72(66)99/h1-54H
InChIKeyNNHGFKAFVPHHST-UHFFFAOYSA-N
XLogP24.15
TPSA101.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.71
LogP ≤ 524.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine?
The IUPAC name of 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine (CID 148658400) is 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine.
What is the SMILES notation for 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine?
The canonical SMILES for 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine is c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1ccnc(-c2cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)cc(-c3nccc(N4c5ccccc5Sc5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2)n1.
What is the InChIKey of 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine?
The InChIKey is NNHGFKAFVPHHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N12S3/c1-7-25-67-61(19-1)62-20-2-8-26-68(62)97(67)58-37-40-76-82(52-58)103-79-34-16-13-31-73(79)100(76)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-74-32-14-17-35-80(74)104-83-53-59(38-41-77(83)101)98-69-27-9-3-21-63(69)64-22-4-10-28-70(64)98)51-57(50-55)90-93-48-45-87(96-90)102-75-33-15-18-36-81(75)105-84-54-60(39-42-78(84)102)99-71-29-11-5-23-65(71)66-24-6-12-30-72(66)99/h1-54H.
What are the key properties of 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine?
10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine has a molecular weight of 1399.71 g/mol, XLogP of 24.15, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[3,5-bis[4-(3-carbazol-9-ylphenothiazin-10-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]-3-carbazol-9-ylphenothiazine is sourced from PubChem (CID 148658400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).