(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

C32H21NO — CID 135191727

IUPAC(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(N3C4c5c(ccc6c5oc5ccccc56)-c5ccccc5[C@@H]43)cc2)cc1
InChIInChI=1S/C32H21NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)33-30-26-12-5-4-10-23(26)25-18-19-27-24-11-6-7-13-28(24)34-32(27)29(25)31(30)33/h1-19,30-31H/t30-,31?,33?/m0/s1
InChIKeyIRQWEJCWEAOANB-IMWTUOTRSA-N
MW435.53 g/mol
LogP8.54
Rot. Bonds2

About (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene

(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (PubChem CID 135191727) has the molecular formula C32H21NO and a molecular weight of 435.53 g/mol. Its IUPAC name is (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
PubChem CID135191727
Molecular FormulaC32H21NO
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC Name(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(N3C4c5c(ccc6c5oc5ccccc56)-c5ccccc5[C@@H]43)cc2)cc1
InChIInChI=1S/C32H21NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)33-30-26-12-5-4-10-23(26)25-18-19-27-24-11-6-7-13-28(24)34-32(27)29(25)31(30)33/h1-19,30-31H/t30-,31?,33?/m0/s1
InChIKeyIRQWEJCWEAOANB-IMWTUOTRSA-N
XLogP8.54
TPSA16.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

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4-(3-dibenzofuran-4-yl-5-phenylphenyl)dibenzofuran
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7-[4-(10-phenylanthracen-9-yl)phenyl]-3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 130212470
9-(4-dibenzofuran-4-ylphenyl)-14-[4-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580159
9-(4-dibenzofuran-4-ylphenyl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
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Frequently Asked Questions

What is the IUPAC name of (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The IUPAC name of (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene (CID 135191727) is (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The canonical SMILES for (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is c1ccc(-c2ccc(N3C4c5c(ccc6c5oc5ccccc56)-c5ccccc5[C@@H]43)cc2)cc1.
What is the InChIKey of (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
The InChIKey is IRQWEJCWEAOANB-IMWTUOTRSA-N. The full InChI is InChI=1S/C32H21NO/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)33-30-26-12-5-4-10-23(26)25-18-19-27-24-11-6-7-13-28(24)34-32(27)29(25)31(30)33/h1-19,30-31H/t30-,31?,33?/m0/s1.
What are the key properties of (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene?
(20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene has a molecular weight of 435.53 g/mol, XLogP of 8.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-21-(4-phenylphenyl)-3-oxa-21-azahexacyclo[11.9.0.02,10.04,9.014,19.020,22]docosa-1(13),2(10),4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 135191727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).