(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene

C49H34 — CID 166636761

IUPAC(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene
SMILESc1ccc(C2=C(c3ccccc3)[C@]3(c4ccccc4)[C@@H](c4ccccc4)c4c(c5ccccc5c5ccccc45)[C@]23c2ccccc2)cc1
InChIInChI=1S/C49H34/c1-6-20-34(21-7-1)44-43-41-32-18-16-30-39(41)40-31-17-19-33-42(40)47(43)49(38-28-14-5-15-29-38)46(36-24-10-3-11-25-36)45(35-22-8-2-9-23-35)48(44,49)37-26-12-4-13-27-37/h1-33,44H/t44-,48-,49-/m0/s1
InChIKeyGAPYTMCORFIHFU-QTUUZAMCSA-N
MW622.81 g/mol
LogP11.99
Rot. Bonds5

About (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene

(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene (PubChem CID 166636761) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene.

Molecular Properties

Compound Name(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene
PubChem CID166636761
Molecular FormulaC49H34
Molecular Weight622.81 g/mol
Exact Mass622.27
IUPAC Name(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene
SMILESc1ccc(C2=C(c3ccccc3)[C@]3(c4ccccc4)[C@@H](c4ccccc4)c4c(c5ccccc5c5ccccc45)[C@]23c2ccccc2)cc1
InChIInChI=1S/C49H34/c1-6-20-34(21-7-1)44-43-41-32-18-16-30-39(41)40-31-17-19-33-42(40)47(43)49(38-28-14-5-15-29-38)46(36-24-10-3-11-25-36)45(35-22-8-2-9-23-35)48(44,49)37-26-12-4-13-27-37/h1-33,44H/t44-,48-,49-/m0/s1
InChIKeyGAPYTMCORFIHFU-QTUUZAMCSA-N
XLogP11.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.81
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene?
The IUPAC name of (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene (CID 166636761) is (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene.
What is the SMILES notation for (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene?
The canonical SMILES for (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene is c1ccc(C2=C(c3ccccc3)[C@]3(c4ccccc4)[C@@H](c4ccccc4)c4c(c5ccccc5c5ccccc45)[C@]23c2ccccc2)cc1.
What is the InChIKey of (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene?
The InChIKey is GAPYTMCORFIHFU-QTUUZAMCSA-N. The full InChI is InChI=1S/C49H34/c1-6-20-34(21-7-1)44-43-41-32-18-16-30-39(41)40-31-17-19-33-42(40)47(43)49(38-28-14-5-15-29-38)46(36-24-10-3-11-25-36)45(35-22-8-2-9-23-35)48(44,49)37-26-12-4-13-27-37/h1-33,44H/t44-,48-,49-/m0/s1.
What are the key properties of (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene?
(15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene has a molecular weight of 622.81 g/mol, XLogP of 11.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,18R,19S)-15,16,17,18,19-pentakis-phenylpentacyclo[12.5.0.02,7.08,13.015,18]nonadeca-1(14),2,4,6,8,10,12,16-octaene is sourced from PubChem (CID 166636761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).