17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene

C44H32N3O+ — CID 174068870

IUPAC17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene
SMILESCCc1ccc2c(c1)N1C3=C(C4=CC=CC5=C6C=CC=CC6N1C45)c1oc4ccccc4c1CC3=[N+]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N3O/c1-2-27-19-24-37-38(25-27)47-43-39(45(37)30-22-20-29(21-23-30)28-11-4-3-5-12-28)26-35-32-14-7-9-18-40(32)48-44(35)41(43)34-16-10-15-33-31-13-6-8-17-36(31)46(47)42(33)34/h3-25,36,42H,2,26H2,1H3/q+1
InChIKeyZDKCBEGZEPGUDB-UHFFFAOYSA-N
MW618.76 g/mol
LogP9.63
Rot. Bonds3

About 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene

17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene (PubChem CID 174068870) has the molecular formula C44H32N3O+ and a molecular weight of 618.76 g/mol. Its IUPAC name is 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene.

Molecular Properties

Compound Name17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene
PubChem CID174068870
Molecular FormulaC44H32N3O+
Molecular Weight618.76 g/mol
Exact Mass618.25
IUPAC Name17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene
SMILESCCc1ccc2c(c1)N1C3=C(C4=CC=CC5=C6C=CC=CC6N1C45)c1oc4ccccc4c1CC3=[N+]2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C44H32N3O/c1-2-27-19-24-37-38(25-27)47-43-39(45(37)30-22-20-29(21-23-30)28-11-4-3-5-12-28)26-35-32-14-7-9-18-40(32)48-44(35)41(43)34-16-10-15-33-31-13-6-8-17-36(31)46(47)42(33)34/h3-25,36,42H,2,26H2,1H3/q+1
InChIKeyZDKCBEGZEPGUDB-UHFFFAOYSA-N
XLogP9.63
TPSA22.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.76
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene?
The IUPAC name of 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene (CID 174068870) is 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene.
What is the SMILES notation for 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene?
The canonical SMILES for 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene is CCc1ccc2c(c1)N1C3=C(C4=CC=CC5=C6C=CC=CC6N1C45)c1oc4ccccc4c1CC3=[N+]2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene?
The InChIKey is ZDKCBEGZEPGUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N3O/c1-2-27-19-24-37-38(25-27)47-43-39(45(37)30-22-20-29(21-23-30)28-11-4-3-5-12-28)26-35-32-14-7-9-18-40(32)48-44(35)41(43)34-16-10-15-33-31-13-6-8-17-36(31)46(47)42(33)34/h3-25,36,42H,2,26H2,1H3/q+1.
What are the key properties of 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene?
17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene has a molecular weight of 618.76 g/mol, XLogP of 9.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethyl-13-(4-phenylphenyl)-3-oxa-20,21-diaza-13-azonianonacyclo[18.12.1.121,28.02,10.04,9.012,33.014,19.022,27.032,34]tetratriaconta-1(33),2(10),4,6,8,12,14(19),15,17,23,25,27,29,31-tetradecaene is sourced from PubChem (CID 174068870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).