8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C50H32N4 — CID 129254761

IUPAC8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc2c(c1)-c1c(n(-c3ccc(-c4cccc5cccnc45)cc3)c3ccccc13)-c1ccccc1N2c1ccc(-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C50H32N4/c1-5-18-44-36(11-1)31-37(32-52-44)33-22-26-38(27-23-33)53-45-19-6-2-14-41(45)48-42-15-3-7-20-46(42)54(50(48)43-16-4-8-21-47(43)53)39-28-24-34(25-29-39)40-17-9-12-35-13-10-30-51-49(35)40/h1-32H
InChIKeyPRYTURKURZDKKR-UHFFFAOYSA-N
MW688.83 g/mol
LogP13.18
Rot. Bonds4

About 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129254761) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129254761
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc2c(c1)-c1c(n(-c3ccc(-c4cccc5cccnc45)cc3)c3ccccc13)-c1ccccc1N2c1ccc(-c2cnc3ccccc3c2)cc1
InChIInChI=1S/C50H32N4/c1-5-18-44-36(11-1)31-37(32-52-44)33-22-26-38(27-23-33)53-45-19-6-2-14-41(45)48-42-15-3-7-20-46(42)54(50(48)43-16-4-8-21-47(43)53)39-28-24-34(25-29-39)40-17-9-12-35-13-10-30-51-49(35)40/h1-32H
InChIKeyPRYTURKURZDKKR-UHFFFAOYSA-N
XLogP13.18
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

9-[4-[4-[4-[4-[2-(4-carbazol-9-ylphenyl)-6-quinolin-3-ylpyrimidin-4-yl]phenyl]phenyl]-6-quinolin-3-ylpyrimidin-2-yl]phenyl]carbazole;8-[4-[4-[4-[2,6-di(quinolin-8-yl)pyrimidin-4-yl]phenyl]phenyl]-6-(4-quinolin-8-ylphenyl)pyrimidin-2-yl]quinoline;8-[2-naphthalen-2-yl-6-[4-[4-[2-naphthalen-2-yl-6-(4-quinolin-8-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]quinoline
CID 158208196
8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 163903393
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline;8-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 159550988
2,4-bis(4-phenylphenyl)-6-(4-quinolin-3-ylphenyl)benzo[h]quinoline;2,4-bis(4-phenylphenyl)-6-(4-quinolin-8-ylphenyl)benzo[h]quinoline
CID 159177643
9-[4-[4-[4-[4-[2-(4-carbazol-9-ylphenyl)-6-(4-quinolin-8-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-6-(6-quinolin-8-yl-3-pyridinyl)pyrimidin-2-yl]phenyl]carbazole
CID 88557966
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249
methylphosphane;8-phenyl-22-[4-[4-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 145004152
22-(3,5-diphenylphenyl)-8-(1,10-phenanthrolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-(3-naphthalen-1-ylphenyl)-8-[4-(9-phenylphenanthridin-6-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-phenyl-8-(9-phenyl-1,10-phenanthrolin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 161134496
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-8-ylphenyl)carbazole
CID 118133191
8-(3,5-diphenylphenyl)-22-(4,6-diphenyl-1,3,5-triazin-2-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;8-(3,5-diphenylphenyl)-22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 161124224
22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-[3-[4-[4-phenyl-6-[3-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]pyrimidin-2-yl]phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 166980103
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118685472

Frequently Asked Questions

What is the IUPAC name of 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129254761) is 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc2c(c1)-c1c(n(-c3ccc(-c4cccc5cccnc45)cc3)c3ccccc13)-c1ccccc1N2c1ccc(-c2cnc3ccccc3c2)cc1.
What is the InChIKey of 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is PRYTURKURZDKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-5-18-44-36(11-1)31-37(32-52-44)33-22-26-38(27-23-33)53-45-19-6-2-14-41(45)48-42-15-3-7-20-46(42)54(50(48)43-16-4-8-21-47(43)53)39-28-24-34(25-29-39)40-17-9-12-35-13-10-30-51-49(35)40/h1-32H.
What are the key properties of 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 688.83 g/mol, XLogP of 13.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-quinolin-3-ylphenyl)-22-(4-quinolin-8-ylphenyl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129254761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).