21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C112H62N6O4S2 — CID 159443121

IUPAC21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/2C56H31N3O2S/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)51-55-52(41-22-8-11-27-48(41)62-55)58-56(57-51)59-44-25-9-6-21-40(44)50-45(59)29-28-42-49-37-20-5-4-18-35(37)43(31-47(49)61-54(42)50)39-24-13-23-38-36-19-7-10-26-46(36)60-53(38)39;1-2-13-32(14-3-1)33-25-27-34(28-26-33)51-55-52(41-19-8-11-24-48(41)62-55)58-56(57-51)59-44-22-9-6-18-40(44)50-45(59)30-29-42-49-37-17-5-4-15-35(37)43(31-47(49)61-54(42)50)39-21-12-20-38-36-16-7-10-23-46(36)60-53(38)39/h2*1-31H
InChIKeyLSKPFFULXCMHTN-UHFFFAOYSA-N
MW1619.90 g/mol
LogP31.79
Rot. Bonds8

About 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 159443121) has the molecular formula C112H62N6O4S2 and a molecular weight of 1619.90 g/mol. Its IUPAC name is 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

Compound Name21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
PubChem CID159443121
Molecular FormulaC112H62N6O4S2
Molecular Weight1619.90 g/mol
Exact Mass1618.43
IUPAC Name21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)c2)cc1
InChIInChI=1S/2C56H31N3O2S/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)51-55-52(41-22-8-11-27-48(41)62-55)58-56(57-51)59-44-25-9-6-21-40(44)50-45(59)29-28-42-49-37-20-5-4-18-35(37)43(31-47(49)61-54(42)50)39-24-13-23-38-36-19-7-10-26-46(36)60-53(38)39;1-2-13-32(14-3-1)33-25-27-34(28-26-33)51-55-52(41-19-8-11-24-48(41)62-55)58-56(57-51)59-44-22-9-6-18-40(44)50-45(59)30-29-42-49-37-17-5-4-15-35(37)43(31-47(49)61-54(42)50)39-21-12-20-38-36-16-7-10-23-46(36)60-53(38)39/h2*1-31H
InChIKeyLSKPFFULXCMHTN-UHFFFAOYSA-N
XLogP31.79
TPSA113.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001619.90
LogP ≤ 531.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene with MolForge

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Related Compounds

9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335364
21-dibenzothiophen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335350
18-phenyl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335507
18-phenyl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15(20),16,18,21-undecaene
CID 155335601
5-naphthalen-2-yl-9-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 155335297
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224945
24-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593179
2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;bis(2-[6-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine);2-[7-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159465675
24-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-dibenzofuran-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-dibenzothiophen-4-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 162251737
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159087402
2-(4-dibenzofuran-4-ylbenzo[b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 142570325
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659

Frequently Asked Questions

What is the IUPAC name of 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The IUPAC name of 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 159443121) is 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.
What is the SMILES notation for 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The canonical SMILES for 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)cc2)cc1.c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5c6oc7cc(-c8cccc9c8oc8ccccc89)c8ccccc8c7c6ccc54)nc4c3sc3ccccc34)c2)cc1.
What is the InChIKey of 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
The InChIKey is LSKPFFULXCMHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H31N3O2S/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)51-55-52(41-22-8-11-27-48(41)62-55)58-56(57-51)59-44-25-9-6-21-40(44)50-45(59)29-28-42-49-37-20-5-4-18-35(37)43(31-47(49)61-54(42)50)39-24-13-23-38-36-19-7-10-26-46(36)60-53(38)39;1-2-13-32(14-3-1)33-25-27-34(28-26-33)51-55-52(41-19-8-11-24-48(41)62-55)58-56(57-51)59-44-22-9-6-18-40(44)50-45(59)30-29-42-49-37-17-5-4-15-35(37)43(31-47(49)61-54(42)50)39-21-12-20-38-36-16-7-10-23-46(36)60-53(38)39/h2*1-31H.
What are the key properties of 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?
21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 1619.90 g/mol, XLogP of 31.79, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 21-dibenzofuran-4-yl-9-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;21-dibenzofuran-4-yl-9-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 159443121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).