(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene

C33H31NO2 — CID 140539458

IUPAC(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
SMILESC1=CC=CC=C/C=C\C=CC=C/C=C2/C=CC=C(/C=C\N3C=CC=CC3=COCC=CC=CC=C1)O2
InChIInChI=1S/C33H31NO2/c1-2-4-6-8-10-12-14-16-20-29-35-30-31-22-18-19-27-34(31)28-26-33-25-21-24-32(36-33)23-17-15-13-11-9-7-5-3-1/h1-28,30H,29H2/b2-1?,5-3?,6-4?,9-7-,10-8?,13-11?,14-12?,17-15?,20-16?,28-26-,31-30?,32-23-
InChIKeyOCBBOZIIMWJXCO-ICLJLKAXSA-N
MW473.62 g/mol
LogP8.12
Rot. Bonds

About (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene

(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene (PubChem CID 140539458) has the molecular formula C33H31NO2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene.

Molecular Properties

Compound Name(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
PubChem CID140539458
Molecular FormulaC33H31NO2
Molecular Weight473.62 g/mol
Exact Mass473.24
IUPAC Name(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene
SMILESC1=CC=CC=C/C=C\C=CC=C/C=C2/C=CC=C(/C=C\N3C=CC=CC3=COCC=CC=CC=C1)O2
InChIInChI=1S/C33H31NO2/c1-2-4-6-8-10-12-14-16-20-29-35-30-31-22-18-19-27-34(31)28-26-33-25-21-24-32(36-33)23-17-15-13-11-9-7-5-3-1/h1-28,30H,29H2/b2-1?,5-3?,6-4?,9-7-,10-8?,13-11?,14-12?,17-15?,20-16?,28-26-,31-30?,32-23-
InChIKeyOCBBOZIIMWJXCO-ICLJLKAXSA-N
XLogP8.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The IUPAC name of (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene (CID 140539458) is (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene.
What is the SMILES notation for (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The canonical SMILES for (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene is C1=CC=CC=C/C=C\C=CC=C/C=C2/C=CC=C(/C=C\N3C=CC=CC3=COCC=CC=CC=C1)O2.
What is the InChIKey of (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
The InChIKey is OCBBOZIIMWJXCO-ICLJLKAXSA-N. The full InChI is InChI=1S/C33H31NO2/c1-2-4-6-8-10-12-14-16-20-29-35-30-31-22-18-19-27-34(31)28-26-33-25-21-24-32(36-33)23-17-15-13-11-9-7-5-3-1/h1-28,30H,29H2/b2-1?,5-3?,6-4?,9-7-,10-8?,13-11?,14-12?,17-15?,20-16?,28-26-,31-30?,32-23-.
What are the key properties of (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene?
(2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene has a molecular weight of 473.62 g/mol, XLogP of 8.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,25Z,31Z)-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-1(35),2,5,7,9,13,15,17,19,21,23,25,27,29,31,33-hexadecaene is sourced from PubChem (CID 140539458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).