10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine

C90H54N12S3 — CID 153482889

IUPAC10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1ccnc(-c2cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)c2)n1
InChIInChI=1S/C90H54N12S3/c1-4-22-67-61(19-1)64-52-58(97-73-25-7-13-31-79(73)103-80-32-14-8-26-74(80)97)37-40-70(64)100(67)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-68-23-5-2-20-62(68)65-53-59(38-41-71(65)101)98-75-27-9-15-33-81(75)104-82-34-16-10-28-76(82)98)51-57(50-55)90-93-48-45-87(96-90)102-69-24-6-3-21-63(69)66-54-60(39-42-72(66)102)99-77-29-11-17-35-83(77)105-84-36-18-12-30-78(84)99/h1-54H
InChIKeyAHZNXXCZHXOFMK-UHFFFAOYSA-N
MW1399.71 g/mol
LogP24.15
Rot. Bonds9

About 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine

10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine (PubChem CID 153482889) has the molecular formula C90H54N12S3 and a molecular weight of 1399.71 g/mol. Its IUPAC name is 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine.

Molecular Properties

Compound Name10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine
PubChem CID153482889
Molecular FormulaC90H54N12S3
Molecular Weight1399.71 g/mol
Exact Mass1398.38
IUPAC Name10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1ccnc(-c2cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)c2)n1
InChIInChI=1S/C90H54N12S3/c1-4-22-67-61(19-1)64-52-58(97-73-25-7-13-31-79(73)103-80-32-14-8-26-74(80)97)37-40-70(64)100(67)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-68-23-5-2-20-62(68)65-53-59(38-41-71(65)101)98-75-27-9-15-33-81(75)104-82-34-16-10-28-76(82)98)51-57(50-55)90-93-48-45-87(96-90)102-69-24-6-3-21-63(69)66-54-60(39-42-72(66)102)99-77-29-11-17-35-83(77)105-84-36-18-12-30-78(84)99/h1-54H
InChIKeyAHZNXXCZHXOFMK-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-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine?
The IUPAC name of 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine (CID 153482889) is 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine.
What is the SMILES notation for 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine?
The canonical SMILES for 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1ccnc(-c2cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)cc(-c3nccc(-n4c5ccccc5c5cc(N6c7ccccc7Sc7ccccc76)ccc54)n3)c2)n1.
What is the InChIKey of 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine?
The InChIKey is AHZNXXCZHXOFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N12S3/c1-4-22-67-61(19-1)64-52-58(97-73-25-7-13-31-79(73)103-80-32-14-8-26-74(80)97)37-40-70(64)100(67)85-43-46-91-88(94-85)55-49-56(89-92-47-44-86(95-89)101-68-23-5-2-20-62(68)65-53-59(38-41-71(65)101)98-75-27-9-15-33-81(75)104-82-34-16-10-28-76(82)98)51-57(50-55)90-93-48-45-87(96-90)102-69-24-6-3-21-63(69)66-54-60(39-42-72(66)102)99-77-29-11-17-35-83(77)105-84-36-18-12-30-78(84)99/h1-54H.
What are the key properties of 10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine?
10-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine 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-[9-[2-[3,5-bis[4-(3-phenothiazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-4-yl]carbazol-3-yl]phenothiazine is sourced from PubChem (CID 153482889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).