8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene

C56H45N3 — CID 129305650

IUPAC8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene
SMILESCC1C=CCCC1c1cc(-c2ccccc2)nc(-c2cccc(-c3cccc(N4c5ccccc5C5=C(c6ccccc64)N(c4ccccc4)C4C=CC=CC54)c3)c2)c1
InChIInChI=1S/C56H45N3/c1-38-18-8-9-27-46(38)43-36-50(39-19-4-2-5-20-39)57-51(37-43)42-23-16-21-40(34-42)41-22-17-26-45(35-41)58-52-31-13-10-28-47(52)55-48-29-11-14-32-53(48)59(44-24-6-3-7-25-44)56(55)49-30-12-15-33-54(49)58/h2-8,10-26,28-38,46,48,53H,9,27H2,1H3
InChIKeyLYBXUHURDNGMFS-UHFFFAOYSA-N
MW760.00 g/mol
LogP14.43
Rot. Bonds6

About 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene

8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene (PubChem CID 129305650) has the molecular formula C56H45N3 and a molecular weight of 760.00 g/mol. Its IUPAC name is 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene.

Molecular Properties

Compound Name8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene
PubChem CID129305650
Molecular FormulaC56H45N3
Molecular Weight760.00 g/mol
Exact Mass759.36
IUPAC Name8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene
SMILESCC1C=CCCC1c1cc(-c2ccccc2)nc(-c2cccc(-c3cccc(N4c5ccccc5C5=C(c6ccccc64)N(c4ccccc4)C4C=CC=CC54)c3)c2)c1
InChIInChI=1S/C56H45N3/c1-38-18-8-9-27-46(38)43-36-50(39-19-4-2-5-20-39)57-51(37-43)42-23-16-21-40(34-42)41-22-17-26-45(35-41)58-52-31-13-10-28-47(52)55-48-29-11-14-32-53(48)59(44-24-6-3-7-25-44)56(55)49-30-12-15-33-54(49)58/h2-8,10-26,28-38,46,48,53H,9,27H2,1H3
InChIKeyLYBXUHURDNGMFS-UHFFFAOYSA-N
XLogP14.43
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene?
The IUPAC name of 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene (CID 129305650) is 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene.
What is the SMILES notation for 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene?
The canonical SMILES for 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene is CC1C=CCCC1c1cc(-c2ccccc2)nc(-c2cccc(-c3cccc(N4c5ccccc5C5=C(c6ccccc64)N(c4ccccc4)C4C=CC=CC54)c3)c2)c1.
What is the InChIKey of 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene?
The InChIKey is LYBXUHURDNGMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3/c1-38-18-8-9-27-46(38)43-36-50(39-19-4-2-5-20-39)57-51(37-43)42-23-16-21-40(34-42)41-22-17-26-45(35-41)58-52-31-13-10-28-47(52)55-48-29-11-14-32-53(48)59(44-24-6-3-7-25-44)56(55)49-30-12-15-33-54(49)58/h2-8,10-26,28-38,46,48,53H,9,27H2,1H3.
What are the key properties of 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene?
8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene has a molecular weight of 760.00 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-[4-(2-methylcyclohex-3-en-1-yl)-6-phenyl-2-pyridinyl]phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,17,19-nonaene is sourced from PubChem (CID 129305650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).