2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline

C45H30N2 — CID 118260924

IUPAC2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
SMILESCC1(C)c2ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C45H30N2/c1-45(2)39-21-18-30(42-23-20-29-17-16-28-19-22-41(27-10-4-3-5-11-27)46-43(28)44(29)47-42)24-37(39)38-25-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)36(35)26-40(38)45/h3-26H,1-2H3
InChIKeyKMMWENISFHCUIH-UHFFFAOYSA-N
MW598.75 g/mol
LogP11.88
Rot. Bonds2

About 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline

2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline (PubChem CID 118260924) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
PubChem CID118260924
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
SMILESCC1(C)c2ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C45H30N2/c1-45(2)39-21-18-30(42-23-20-29-17-16-28-19-22-41(27-10-4-3-5-11-27)46-43(28)44(29)47-42)24-37(39)38-25-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)36(35)26-40(38)45/h3-26H,1-2H3
InChIKeyKMMWENISFHCUIH-UHFFFAOYSA-N
XLogP11.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-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-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 121480557
11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
CID 121368489
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
CID 160803999
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134175808
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-6-phenylpyrimidine
CID 118472793
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
CID 165384497
N-[4-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 122493690
23,23-dimethyl-19-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934970
2-(14,14-dimethyl-21-heptacyclo[15.12.0.03,15.04,13.06,11.018,23.024,29]nonacosa-1,3(15),4,6,8,10,12,16,18(23),19,21,24,26,28-tetradecaenyl)-4,6-diphenylpyrimidine
CID 121444143
2-[3-(10-anthracen-9-ylanthracen-9-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-9-phenyl-1,10-phenanthroline;2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[3-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 163500180

Frequently Asked Questions

What is the IUPAC name of 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline (CID 118260924) is 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline is CC1(C)c2ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline?
The InChIKey is KMMWENISFHCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-45(2)39-21-18-30(42-23-20-29-17-16-28-19-22-41(27-10-4-3-5-11-27)46-43(28)44(29)47-42)24-37(39)38-25-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)36(35)26-40(38)45/h3-26H,1-2H3.
What are the key properties of 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline?
2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline has a molecular weight of 598.75 g/mol, XLogP of 11.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 118260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).