10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine

C90H54N12O3 — CID 153482879

IUPAC10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1cnc(-c2cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)c2)nc1
InChIInChI=1S/C90H54N12O3/c1-4-22-70-64(19-1)67-46-58(97-76-25-7-13-31-82(76)103-83-32-14-8-26-77(83)97)37-40-73(67)100(70)61-49-91-88(92-50-61)55-43-56(89-93-51-62(52-94-89)101-71-23-5-2-20-65(71)68-47-59(38-41-74(68)101)98-78-27-9-15-33-84(78)104-85-34-16-10-28-79(85)98)45-57(44-55)90-95-53-63(54-96-90)102-72-24-6-3-21-66(72)69-48-60(39-42-75(69)102)99-80-29-11-17-35-86(80)105-87-36-18-12-30-81(87)99/h1-54H
InChIKeyYAIPGUFDWWFJLB-UHFFFAOYSA-N
MW1351.50 g/mol
LogP23.08
Rot. Bonds9

About 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine

10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine (PubChem CID 153482879) has the molecular formula C90H54N12O3 and a molecular weight of 1351.50 g/mol. Its IUPAC name is 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine.

Molecular Properties

Compound Name10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine
PubChem CID153482879
Molecular FormulaC90H54N12O3
Molecular Weight1351.50 g/mol
Exact Mass1350.44
IUPAC Name10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1cnc(-c2cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)c2)nc1
InChIInChI=1S/C90H54N12O3/c1-4-22-70-64(19-1)67-46-58(97-76-25-7-13-31-82(76)103-83-32-14-8-26-77(83)97)37-40-73(67)100(70)61-49-91-88(92-50-61)55-43-56(89-93-51-62(52-94-89)101-71-23-5-2-20-65(71)68-47-59(38-41-74(68)101)98-78-27-9-15-33-84(78)104-85-34-16-10-28-79(85)98)45-57(44-55)90-95-53-63(54-96-90)102-72-24-6-3-21-66(72)69-48-60(39-42-75(69)102)99-80-29-11-17-35-86(80)105-87-36-18-12-30-81(87)99/h1-54H
InChIKeyYAIPGUFDWWFJLB-UHFFFAOYSA-N
XLogP23.08
TPSA129.54 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001351.50
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine?
The IUPAC name of 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine (CID 153482879) is 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine.
What is the SMILES notation for 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine?
The canonical SMILES for 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(c1)c1ccccc1n2-c1cnc(-c2cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)cc(-c3ncc(-n4c5ccccc5c5cc(N6c7ccccc7Oc7ccccc76)ccc54)cn3)c2)nc1.
What is the InChIKey of 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine?
The InChIKey is YAIPGUFDWWFJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H54N12O3/c1-4-22-70-64(19-1)67-46-58(97-76-25-7-13-31-82(76)103-83-32-14-8-26-77(83)97)37-40-73(67)100(70)61-49-91-88(92-50-61)55-43-56(89-93-51-62(52-94-89)101-71-23-5-2-20-65(71)68-47-59(38-41-74(68)101)98-78-27-9-15-33-84(78)104-85-34-16-10-28-79(85)98)45-57(44-55)90-95-53-63(54-96-90)102-72-24-6-3-21-66(72)69-48-60(39-42-75(69)102)99-80-29-11-17-35-86(80)105-87-36-18-12-30-81(87)99/h1-54H.
What are the key properties of 10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine?
10-[9-[2-[3,5-bis[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine has a molecular weight of 1351.50 g/mol, XLogP of 23.08, 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[5-(3-phenoxazin-10-ylcarbazol-9-yl)pyrimidin-2-yl]phenyl]pyrimidin-5-yl]carbazol-3-yl]phenoxazine is sourced from PubChem (CID 153482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).