15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]

C77H47N3OS — CID 118614784

IUPAC15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5cc6sc7ccccc7c6cc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C77H47N3OS/c1-5-21-48(22-6-1)52-39-53(49-23-7-2-8-24-49)42-56(41-52)67-46-68(57-43-54(50-25-9-3-10-26-50)40-55(44-57)51-27-11-4-12-28-51)79-76(78-67)80-69-47-73-62(58-29-14-20-36-72(58)82-73)45-61(69)59-37-38-66-74(75(59)80)60-30-13-15-31-63(60)77(66)64-32-16-18-34-70(64)81-71-35-19-17-33-65(71)77/h1-47H
InChIKeyFJTIGEGQPVKFOO-UHFFFAOYSA-N
MW1062.31 g/mol
LogP20.41
Rot. Bonds7

About 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]

15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] (PubChem CID 118614784) has the molecular formula C77H47N3OS and a molecular weight of 1062.31 g/mol. Its IUPAC name is 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene].

Molecular Properties

Compound Name15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]
PubChem CID118614784
Molecular FormulaC77H47N3OS
Molecular Weight1062.31 g/mol
Exact Mass1061.34
IUPAC Name15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5cc6sc7ccccc7c6cc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5Oc5ccccc54)n3)c2)cc1
InChIInChI=1S/C77H47N3OS/c1-5-21-48(22-6-1)52-39-53(49-23-7-2-8-24-49)42-56(41-52)67-46-68(57-43-54(50-25-9-3-10-26-50)40-55(44-57)51-27-11-4-12-28-51)79-76(78-67)80-69-47-73-62(58-29-14-20-36-72(58)82-73)45-61(69)59-37-38-66-74(75(59)80)60-30-13-15-31-63(60)77(66)64-32-16-18-34-70(64)81-71-35-19-17-33-65(71)77/h1-47H
InChIKeyFJTIGEGQPVKFOO-UHFFFAOYSA-N
XLogP20.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.31
LogP ≤ 520.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]?
The IUPAC name of 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] (CID 118614784) is 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene].
What is the SMILES notation for 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]?
The canonical SMILES for 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-n4c5cc6sc7ccccc7c6cc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5Oc5ccccc54)n3)c2)cc1.
What is the InChIKey of 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]?
The InChIKey is FJTIGEGQPVKFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N3OS/c1-5-21-48(22-6-1)52-39-53(49-23-7-2-8-24-49)42-56(41-52)67-46-68(57-43-54(50-25-9-3-10-26-50)40-55(44-57)51-27-11-4-12-28-51)79-76(78-67)80-69-47-73-62(58-29-14-20-36-72(58)82-73)45-61(69)59-37-38-66-74(75(59)80)60-30-13-15-31-63(60)77(66)64-32-16-18-34-70(64)81-71-35-19-17-33-65(71)77/h1-47H.
What are the key properties of 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene]?
15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] has a molecular weight of 1062.31 g/mol, XLogP of 20.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene-24,9'-xanthene] is sourced from PubChem (CID 118614784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).