2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine

C100H54N6O2S2 — CID 163448289

IUPAC2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-c3cccc4c3sc3cc(-c5ccc6c7c(ccc6c5)N(c5ccc(-c6nc(-c8ccc9c(c8)sc8ccccc89)c8oc9ccccc9c8n6)c6ccccc56)c5cccc6cccc-7c56)ccc34)c3oc4ccccc4c3n2)cc(N2c3ccc4ccccc4c3-c3cccc4cccc2c34)c1
InChIInChI=1S/C100H54N6O2S2/c1-2-24-64-55(17-1)42-48-81-90(64)75-31-12-18-56-20-14-34-79(88(56)75)105(81)63-23-11-22-62(52-63)99-102-94-74-29-6-9-37-84(74)108-97(94)95(103-99)77-33-16-30-71-70-45-40-59(53-87(70)110-98(71)77)58-39-44-65-60(51-58)43-49-82-91(65)76-32-13-19-57-21-15-35-80(89(57)76)106(82)78-50-47-72(66-25-3-4-26-67(66)78)100-101-92(96-93(104-100)73-28-5-8-36-83(73)107-96)61-41-46-69-68-27-7-10-38-85(68)109-86(69)54-61/h1-54H
InChIKeyBEJVRWCRHTWGCO-UHFFFAOYSA-N
MW1435.71 g/mol
LogP28.80
Rot. Bonds7

About 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine

2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 163448289) has the molecular formula C100H54N6O2S2 and a molecular weight of 1435.71 g/mol. Its IUPAC name is 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID163448289
Molecular FormulaC100H54N6O2S2
Molecular Weight1435.71 g/mol
Exact Mass1434.37
IUPAC Name2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-c3cccc4c3sc3cc(-c5ccc6c7c(ccc6c5)N(c5ccc(-c6nc(-c8ccc9c(c8)sc8ccccc89)c8oc9ccccc9c8n6)c6ccccc56)c5cccc6cccc-7c56)ccc34)c3oc4ccccc4c3n2)cc(N2c3ccc4ccccc4c3-c3cccc4cccc2c34)c1
InChIInChI=1S/C100H54N6O2S2/c1-2-24-64-55(17-1)42-48-81-90(64)75-31-12-18-56-20-14-34-79(88(56)75)105(81)63-23-11-22-62(52-63)99-102-94-74-29-6-9-37-84(74)108-97(94)95(103-99)77-33-16-30-71-70-45-40-59(53-87(70)110-98(71)77)58-39-44-65-60(51-58)43-49-82-91(65)76-32-13-19-57-21-15-35-80(89(57)76)106(82)78-50-47-72(66-25-3-4-26-67(66)78)100-101-92(96-93(104-100)73-28-5-8-36-83(73)107-96)61-41-46-69-68-27-7-10-38-85(68)109-86(69)54-61/h1-54H
InChIKeyBEJVRWCRHTWGCO-UHFFFAOYSA-N
XLogP28.80
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.71
LogP ≤ 528.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309403
2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 155788765
2-phenyl-4-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978686
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
12-[5-(4-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158880889
2-[3-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788624
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159196754
2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789284
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519215
2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978300
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485320
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519265

Frequently Asked Questions

What is the IUPAC name of 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 163448289) is 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2nc(-c3cccc4c3sc3cc(-c5ccc6c7c(ccc6c5)N(c5ccc(-c6nc(-c8ccc9c(c8)sc8ccccc89)c8oc9ccccc9c8n6)c6ccccc56)c5cccc6cccc-7c56)ccc34)c3oc4ccccc4c3n2)cc(N2c3ccc4ccccc4c3-c3cccc4cccc2c34)c1.
What is the InChIKey of 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BEJVRWCRHTWGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H54N6O2S2/c1-2-24-64-55(17-1)42-48-81-90(64)75-31-12-18-56-20-14-34-79(88(56)75)105(81)63-23-11-22-62(52-63)99-102-94-74-29-6-9-37-84(74)108-97(94)95(103-99)77-33-16-30-71-70-45-40-59(53-87(70)110-98(71)77)58-39-44-65-60(51-58)43-49-82-91(65)76-32-13-19-57-21-15-35-80(89(57)76)106(82)78-50-47-72(66-25-3-4-26-67(66)78)100-101-92(96-93(104-100)73-28-5-8-36-83(73)107-96)61-41-46-69-68-27-7-10-38-85(68)109-86(69)54-61/h1-54H.
What are the key properties of 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1435.71 g/mol, XLogP of 28.80, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-[7-[12-[4-(4-dibenzothiophen-3-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-6-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 163448289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).