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

C70H46N2O — CID 140920467

IUPAC6-[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
SMILESCC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ccc(C#N)cc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2
InChIInChI=1S/C70H46N2O/c1-70(2,3)67-46(23-12-24-47(67)44-30-34-58-60-27-14-36-72-68(60)59-22-11-10-18-52(59)51-17-6-9-21-55(51)64(58)39-44)43-29-32-56-57-33-31-45(48-25-13-26-61-65-37-42(41-71)28-35-66(65)73-69(48)61)40-63(57)54-20-8-5-16-50(54)49-15-4-7-19-53(49)62(56)38-43/h4-40H,1-3H3/b50-49-,52-51-,57-56-,60-58-,62-53-,63-54-,64-55-,68-59+
InChIKeyYKIQCGXIEBMDSI-WHCKZPPBSA-N
MW931.15 g/mol
LogP19.11
Rot. Bonds3

About 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

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 (PubChem CID 140920467) has the molecular formula C70H46N2O and a molecular weight of 931.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID140920467
Molecular FormulaC70H46N2O
Molecular Weight931.15 g/mol
Exact Mass930.36
IUPAC Name6-[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
SMILESCC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ccc(C#N)cc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2
InChIInChI=1S/C70H46N2O/c1-70(2,3)67-46(23-12-24-47(67)44-30-34-58-60-27-14-36-72-68(60)59-22-11-10-18-52(59)51-17-6-9-21-55(51)64(58)39-44)43-29-32-56-57-33-31-45(48-25-13-26-61-65-37-42(41-71)28-35-66(65)73-69(48)61)40-63(57)54-20-8-5-16-50(54)49-15-4-7-19-53(49)62(56)38-43/h4-40H,1-3H3/b50-49-,52-51-,57-56-,60-58-,62-53-,63-54-,64-55-,68-59+
InChIKeyYKIQCGXIEBMDSI-WHCKZPPBSA-N
XLogP19.11
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.15
LogP ≤ 519.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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]-[1]benzofuro[2,3-b]pyrazine;2-(12-tert-butyl-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)-6-(1-tert-butyl-7-dibenzofuran-4-yltetraphenylen-2-yl)benzonitrile;6-[2,4,6-tritert-butyl-3-(7-dibenzofuran-4-yltetraphenylen-2-yl)phenyl]tetraphenylene-2-carbonitrile
CID 157059226
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
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-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
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274
4-(3-dibenzofuran-2-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 70847285
3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788
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
2-(5-dibenzofuran-2-yl-2-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354764
4-[4-[6-(4-tert-butyl-2-pyridinyl)dibenzofuran-4-yl]phenyl]benzonitrile
CID 170546327

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1c(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4cccc5c4oc4ccc(C#N)cc45)ccc2-3)cccc1-c1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ncccc1-2.
What is the InChIKey of 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?
The InChIKey is YKIQCGXIEBMDSI-WHCKZPPBSA-N. The full InChI is InChI=1S/C70H46N2O/c1-70(2,3)67-46(23-12-24-47(67)44-30-34-58-60-27-14-36-72-68(60)59-22-11-10-18-52(59)51-17-6-9-21-55(51)64(58)39-44)43-29-32-56-57-33-31-45(48-25-13-26-61-65-37-42(41-71)28-35-66(65)73-69(48)61)40-63(57)54-20-8-5-16-50(54)49-15-4-7-19-53(49)62(56)38-43/h4-40H,1-3H3/b50-49-,52-51-,57-56-,60-58-,62-53-,63-54-,64-55-,68-59+.
What are the key properties of 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?
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 has a molecular weight of 931.15 g/mol, XLogP of 19.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140920467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).