2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline

C50H28N2O — CID 154600421

IUPAC2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c6ccc7ccccc7c56)nc4c3n2)cc1
InChIInChI=1S/C50H28N2O/c1-2-11-30(12-3-1)43-24-21-31-18-19-32-22-25-44(52-50(32)49(31)51-43)41-28-46-48(38-23-20-29-10-4-5-13-33(29)47(38)41)42-26-39-36-16-8-6-14-34(36)35-15-7-9-17-37(35)40(39)27-45(42)53-46/h1-28H
InChIKeySSVKUOCGLPRCRW-UHFFFAOYSA-N
MW672.79 g/mol
LogP13.78
Rot. Bonds2

About 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline

2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline (PubChem CID 154600421) has the molecular formula C50H28N2O and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline
PubChem CID154600421
Molecular FormulaC50H28N2O
Molecular Weight672.79 g/mol
Exact Mass672.22
IUPAC Name2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5cc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c6ccc7ccccc7c56)nc4c3n2)cc1
InChIInChI=1S/C50H28N2O/c1-2-11-30(12-3-1)43-24-21-31-18-19-32-22-25-44(52-50(32)49(31)51-43)41-28-46-48(38-23-20-29-10-4-5-13-33(29)47(38)41)42-26-39-36-16-8-6-14-34(36)35-15-7-9-17-37(35)40(39)27-45(42)53-46/h1-28H
InChIKeySSVKUOCGLPRCRW-UHFFFAOYSA-N
XLogP13.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-1,10-phenanthroline;2-(13-oxaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline;2-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaen-21-yl)-9-phenyl-1,10-phenanthroline
CID 158282124
2-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049914
2-(27-oxaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)-1,10-phenanthroline
CID 146511117
21-(6-phenylnaphthalen-2-yl)-14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene
CID 149209334
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
2-(6-dibenzofuran-2-ylpyren-1-yl)-9-phenyl-1,10-phenanthroline
CID 90049952
2-(4-dibenzofuran-1-ylphenyl)-9-phenyl-1,10-phenanthroline
CID 90049774
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
2-dibenzofuran-2-yl-9-(4-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134410345
iridium;2-phenylbenzo[h]quinoline
CID 175438986
2-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90049902
3-[4-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 155792574

Frequently Asked Questions

What is the IUPAC name of 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline (CID 154600421) is 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cc6oc7cc8c9ccccc9c9ccccc9c8cc7c6c6ccc7ccccc7c56)nc4c3n2)cc1.
What is the InChIKey of 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline?
The InChIKey is SSVKUOCGLPRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2O/c1-2-11-30(12-3-1)43-24-21-31-18-19-32-22-25-44(52-50(32)49(31)51-43)41-28-46-48(38-23-20-29-10-4-5-13-33(29)47(38)41)42-26-39-36-16-8-6-14-34(36)35-15-7-9-17-37(35)40(39)27-45(42)53-46/h1-28H.
What are the key properties of 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline?
2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline has a molecular weight of 672.79 g/mol, XLogP of 13.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(33-oxaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.020,29.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19(32),20(29),21,23,25,27,30-hexadecaen-30-yl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 154600421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).