30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

C44H25NO — CID 118603537

IUPAC30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5cccc6c7cccc8c9c(cc(c(cc43)c65)c78)oc3ccccc39)cc2)cc1
InChIInChI=1S/C44H25NO/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)45-37-18-6-4-12-31(37)43-33-16-8-14-29-30-15-9-17-34-42(30)36(35(41(29)33)24-38(43)45)25-40-44(34)32-13-5-7-19-39(32)46-40/h1-25H
InChIKeyGVAJMNFVTJZSLB-UHFFFAOYSA-N
MW583.69 g/mol
LogP12.40
Rot. Bonds2

About 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene

30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (PubChem CID 118603537) has the molecular formula C44H25NO and a molecular weight of 583.69 g/mol. Its IUPAC name is 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.

Molecular Properties

Compound Name30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
PubChem CID118603537
Molecular FormulaC44H25NO
Molecular Weight583.69 g/mol
Exact Mass583.19
IUPAC Name30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4c5cccc6c7cccc8c9c(cc(c(cc43)c65)c78)oc3ccccc39)cc2)cc1
InChIInChI=1S/C44H25NO/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)45-37-18-6-4-12-31(37)43-33-16-8-14-29-30-15-9-17-34-42(30)36(35(41(29)33)24-38(43)45)25-40-44(34)32-13-5-7-19-39(32)46-40/h1-25H
InChIKeyGVAJMNFVTJZSLB-UHFFFAOYSA-N
XLogP12.40
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene with MolForge

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Related Compounds

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16-[4-(3,5-diphenylphenyl)phenyl]-9-oxa-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
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23-(4-phenylphenyl)-14-oxa-23-azaheptacyclo[19.11.0.02,7.08,13.015,20.022,30.024,29]dotriaconta-1(21),2,4,6,8,10,12,15,17,19,22(30),24,26,28,31-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The IUPAC name of 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene (CID 118603537) is 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene.
What is the SMILES notation for 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The canonical SMILES for 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is c1ccc(-c2ccc(-n3c4ccccc4c4c5cccc6c7cccc8c9c(cc(c(cc43)c65)c78)oc3ccccc39)cc2)cc1.
What is the InChIKey of 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
The InChIKey is GVAJMNFVTJZSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25NO/c1-2-10-26(11-3-1)27-20-22-28(23-21-27)45-37-18-6-4-12-31(37)43-33-16-8-14-29-30-15-9-17-34-42(30)36(35(41(29)33)24-38(43)45)25-40-44(34)32-13-5-7-19-39(32)46-40/h1-25H.
What are the key properties of 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene?
30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene has a molecular weight of 583.69 g/mol, XLogP of 12.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(4-phenylphenyl)-5-oxa-30-azanonacyclo[16.14.1.12,13.04,12.06,11.022,33.023,31.024,29.017,34]tetratriaconta-1(32),2,4(12),6,8,10,13,15,17(34),18(33),19,21,23(31),24,26,28-hexadecaene is sourced from PubChem (CID 118603537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).