12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C62H36N4OS — CID 118375922

IUPAC12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cc6c(c7ccccc7n6-c6ccccc6)c6c5ccc5c7ccccc7oc56)n4)ccc32)cc1
InChIInChI=1S/C62H36N4OS/c1-3-16-38(17-4-1)65-52-26-11-7-20-40(52)48-34-37(30-33-54(48)65)50-36-51(46-25-15-24-45-42-22-10-14-29-57(42)68-61(45)46)64-62(63-50)49-35-55-58(47-23-8-12-27-53(47)66(55)39-18-5-2-6-19-39)59-43(49)31-32-44-41-21-9-13-28-56(41)67-60(44)59/h1-36H
InChIKeyLMLNJNMJUIJLPR-UHFFFAOYSA-N
MW885.06 g/mol
LogP17.09
Rot. Bonds5

About 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 118375922) has the molecular formula C62H36N4OS and a molecular weight of 885.06 g/mol. Its IUPAC name is 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
PubChem CID118375922
Molecular FormulaC62H36N4OS
Molecular Weight885.06 g/mol
Exact Mass884.26
IUPAC Name12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cc6c(c7ccccc7n6-c6ccccc6)c6c5ccc5c7ccccc7oc56)n4)ccc32)cc1
InChIInChI=1S/C62H36N4OS/c1-3-16-38(17-4-1)65-52-26-11-7-20-40(52)48-34-37(30-33-54(48)65)50-36-51(46-25-15-24-45-42-22-10-14-29-57(42)68-61(45)46)64-62(63-50)49-35-55-58(47-23-8-12-27-53(47)66(55)39-18-5-2-6-19-39)59-43(49)31-32-44-41-21-9-13-28-56(41)67-60(44)59/h1-36H
InChIKeyLMLNJNMJUIJLPR-UHFFFAOYSA-N
XLogP17.09
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.06
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 118375922) is 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5cccc6c5sc5ccccc56)nc(-c5cc6c(c7ccccc7n6-c6ccccc6)c6c5ccc5c7ccccc7oc56)n4)ccc32)cc1.
What is the InChIKey of 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
The InChIKey is LMLNJNMJUIJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N4OS/c1-3-16-38(17-4-1)65-52-26-11-7-20-40(52)48-34-37(30-33-54(48)65)50-36-51(46-25-15-24-45-42-22-10-14-29-57(42)68-61(45)46)64-62(63-50)49-35-55-58(47-23-8-12-27-53(47)66(55)39-18-5-2-6-19-39)59-43(49)31-32-44-41-21-9-13-28-56(41)67-60(44)59/h1-36H.
What are the key properties of 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?
12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 885.06 g/mol, XLogP of 17.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)pyrimidin-2-yl]-9-phenyl-23-oxa-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 118375922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).