(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C32H21NO — CID 144920178

IUPAC(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCn1c2ccc3c(c2c2c4ccccc4ccc21)/C(=C1/OC1c1ccccc1)c1ccccc1-3
InChIInChI=1S/C32H21NO/c1-33-25-17-15-19-9-5-6-12-21(19)27(25)30-26(33)18-16-24-22-13-7-8-14-23(22)29(28(24)30)32-31(34-32)20-10-3-2-4-11-20/h2-18,31H,1H3/b32-29+
InChIKeyAORUZODDGZPQTC-UUDCSCGESA-N
MW435.53 g/mol
LogP8.00
Rot. Bonds1

About (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 144920178) has the molecular formula C32H21NO and a molecular weight of 435.53 g/mol. Its IUPAC name is (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
PubChem CID144920178
Molecular FormulaC32H21NO
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC Name(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
SMILESCn1c2ccc3c(c2c2c4ccccc4ccc21)/C(=C1/OC1c1ccccc1)c1ccccc1-3
InChIInChI=1S/C32H21NO/c1-33-25-17-15-19-9-5-6-12-21(19)27(25)30-26(33)18-16-24-22-13-7-8-14-23(22)29(28(24)30)32-31(34-32)20-10-3-2-4-11-20/h2-18,31H,1H3/b32-29+
InChIKeyAORUZODDGZPQTC-UUDCSCGESA-N
XLogP8.00
TPSA17.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

ethene;12-methyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145210762
14-methyl-9,9-diphenyl-14-aza-9-silahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 140775274
25-methyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 130325653
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9-methyl-14-oxa-9-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 166026537
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1,3-dimethyl-2-(2-methylphenyl)benzo[e]indole
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1,3-dimethyl-2-(2-methylphenyl)benzo[e]indole;ethane
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10-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-7-methylbenzo[c]carbazole
CID 140775284
25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 126720209
CID 163941170
CID 163941170
nonacyclo[30.8.0.02,11.03,8.012,21.015,20.022,31.023,28.035,40]tetraconta-1(32),2(11),3,5,7,9,12(21),13,15,17,19,22(31),23,25,27,29,33,35,37,39-icosaene
CID 15525083

Frequently Asked Questions

What is the IUPAC name of (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The IUPAC name of (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 144920178) is (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.
What is the SMILES notation for (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The canonical SMILES for (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is Cn1c2ccc3c(c2c2c4ccccc4ccc21)/C(=C1/OC1c1ccccc1)c1ccccc1-3.
What is the InChIKey of (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
The InChIKey is AORUZODDGZPQTC-UUDCSCGESA-N. The full InChI is InChI=1S/C32H21NO/c1-33-25-17-15-19-9-5-6-12-21(19)27(25)30-26(33)18-16-24-22-13-7-8-14-23(22)29(28(24)30)32-31(34-32)20-10-3-2-4-11-20/h2-18,31H,1H3/b32-29+.
What are the key properties of (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?
(23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 435.53 g/mol, XLogP of 8.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (23E)-12-methyl-23-(3-phenyloxiran-2-ylidene)-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 144920178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).