(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine

C31H21NO — CID 144924949

IUPAC(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C)c1cccc(-c2cc3oc4ccc5ccccc5c4c3c3ccccc23)c1
InChIInChI=1S/C31H21NO/c1-2-20(16-17-32)22-9-7-10-23(18-22)27-19-29-31(26-13-6-5-12-25(26)27)30-24-11-4-3-8-21(24)14-15-28(30)33-29/h2-19,32H,1H2/b20-16+,32-17+
InChIKeyPFMIIEVOCJMQED-GKEGOZSRSA-N
MW423.52 g/mol
LogP8.78
Rot. Bonds4

About (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine

(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine (PubChem CID 144924949) has the molecular formula C31H21NO and a molecular weight of 423.52 g/mol. Its IUPAC name is (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
PubChem CID144924949
Molecular FormulaC31H21NO
Molecular Weight423.52 g/mol
Exact Mass423.16
IUPAC Name(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C)c1cccc(-c2cc3oc4ccc5ccccc5c4c3c3ccccc23)c1
InChIInChI=1S/C31H21NO/c1-2-20(16-17-32)22-9-7-10-23(18-22)27-19-29-31(26-13-6-5-12-25(26)27)30-24-11-4-3-8-21(24)14-15-28(30)33-29/h2-19,32H,1H2/b20-16+,32-17+
InChIKeyPFMIIEVOCJMQED-GKEGOZSRSA-N
XLogP8.78
TPSA36.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine with MolForge

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Related Compounds

2-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166025645
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188704
9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 134487541
2-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]dibenzofuran
CID 144925010
5-[(1Z,3E)-1-(3-benzo[c]phenanthren-6-ylphenyl)-1-iodohexa-1,3,5-trien-3-yl]benzo[c]phenanthrene
CID 89037587
9-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188657
[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-phenylmethanimine
CID 145447832
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
CID 159326588
11-[3-[10-(2-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,1-b][1]benzofuran
CID 155201319
9-chloro-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166918306
14-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-31-(4-phenylphenyl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21(33),22(30),23,25,27,31-pentadecaene
CID 142357689
11-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 155201324

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine?
The IUPAC name of (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine (CID 144924949) is (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine?
The canonical SMILES for (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine is [H]/N=C/C=C(\C=C)c1cccc(-c2cc3oc4ccc5ccccc5c4c3c3ccccc23)c1.
What is the InChIKey of (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine?
The InChIKey is PFMIIEVOCJMQED-GKEGOZSRSA-N. The full InChI is InChI=1S/C31H21NO/c1-2-20(16-17-32)22-9-7-10-23(18-22)27-19-29-31(26-13-6-5-12-25(26)27)30-24-11-4-3-8-21(24)14-15-28(30)33-29/h2-19,32H,1H2/b20-16+,32-17+.
What are the key properties of (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine?
(2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine has a molecular weight of 423.52 g/mol, XLogP of 8.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]penta-2,4-dien-1-imine is sourced from PubChem (CID 144924949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).