8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine

C67H44N2O — CID 140920255

IUPAC8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ncccc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2
InChIInChI=1S/C67H44N2O/c1-40(2)64-44(23-11-24-45(64)42-30-34-56-58-27-13-35-68-65(58)57-22-10-9-18-50(57)49-17-5-8-21-53(49)63(56)38-42)41-29-32-54-55-33-31-43(46-25-12-26-59-60-28-14-36-69-67(60)70-66(46)59)39-62(55)52-20-7-4-16-48(52)47-15-3-6-19-51(47)61(54)37-41/h3-40H,1-2H3/b48-47-,50-49-,55-54-,58-56-,61-51-,62-52-,63-53-,65-57+/i40D
InChIKeyGSWWKVAPFXUOLH-QGHSAYIJSA-N
MW894.11 g/mol
LogP18.46
Rot. Bonds4

About 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine

8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 140920255) has the molecular formula C67H44N2O and a molecular weight of 894.11 g/mol. Its IUPAC name is 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID140920255
Molecular FormulaC67H44N2O
Molecular Weight894.11 g/mol
Exact Mass893.35
IUPAC Name8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ncccc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2
InChIInChI=1S/C67H44N2O/c1-40(2)64-44(23-11-24-45(64)42-30-34-56-58-27-13-35-68-65(58)57-22-10-9-18-50(57)49-17-5-8-21-53(49)63(56)38-42)41-29-32-54-55-33-31-43(46-25-12-26-59-60-28-14-36-69-67(60)70-66(46)59)39-62(55)52-20-7-4-16-48(52)47-15-3-6-19-51(47)61(54)37-41/h3-40H,1-2H3/b48-47-,50-49-,55-54-,58-56-,61-51-,62-52-,63-53-,65-57+/i40D
InChIKeyGSWWKVAPFXUOLH-QGHSAYIJSA-N
XLogP18.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.11
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

11-[3,5-bis(2-deuteriopropan-2-yl)-6-(7-dibenzofuran-4-yltetraphenylen-2-yl)-2-pyridinyl]-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaene
CID 140920272
16-dibenzofuran-4-yl-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14(19),15,17,20,22-dodecaene
CID 140920425
8-[4-(1,1,1-trideuteriopropan-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine
CID 158808732
8-[4-(trideuteriomethyl)phenyl]-[1]benzofuro[2,3-b]pyridine
CID 90139251
16-dibenzofuran-4-yl-21,23-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(20),2,4,6,8,10,12,14(19),15,17,21,23,25,27-tetradecaene
CID 134428728
6-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-tert-butylphenyl]tetraphenylen-2-yl]dibenzofuran-2-carbonitrile
CID 140920467
8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 140692664
N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 168738216
8-[4-[6-[4-(4-iodophenyl)phenyl]naphthalen-2-yl]phenyl]-[1]benzofuro[2,3-b]pyridine
CID 170293616
8-[5-[4-fluoro-3,5-di(propan-2-yl)phenyl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 170043073
[4-[7-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]naphthalen-2-yl]phenyl]phosphane
CID 170293837
3-azatricyclo[6.4.0.02,7]dodeca-1(12),2(7),3,5,8,10-hexaene;biphenylene
CID 175097557

Frequently Asked Questions

What is the IUPAC name of 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 140920255) is 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine is [2H]C(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ncccc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2.
What is the InChIKey of 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is GSWWKVAPFXUOLH-QGHSAYIJSA-N. The full InChI is InChI=1S/C67H44N2O/c1-40(2)64-44(23-11-24-45(64)42-30-34-56-58-27-13-35-68-65(58)57-22-10-9-18-50(57)49-17-5-8-21-53(49)63(56)38-42)41-29-32-54-55-33-31-43(46-25-12-26-59-60-28-14-36-69-67(60)70-66(46)59)39-62(55)52-20-7-4-16-48(52)47-15-3-6-19-51(47)61(54)37-41/h3-40H,1-2H3/b48-47-,50-49-,55-54-,58-56-,61-51-,62-52-,63-53-,65-57+/i40D.
What are the key properties of 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine?
8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 894.11 g/mol, XLogP of 18.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[3-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-2-(2-deuteriopropan-2-yl)phenyl]tetraphenylen-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 140920255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).