11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline

C48H31N3 — CID 121368521

IUPAC11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7c8ccccc8c8cccnc8c7n6)cn5)ccc4c3cc21
InChIInChI=1S/C48H31N3/c1-48(2)42-16-8-7-14-35(42)41-25-39-33-13-6-5-12-32(33)38-24-28(17-19-34(38)40(39)26-43(41)48)44-21-18-29(27-50-44)45-22-20-37-31-11-4-3-10-30(31)36-15-9-23-49-46(36)47(37)51-45/h3-27H,1-2H3
InChIKeyMRNAVHYMNBSNSZ-UHFFFAOYSA-N
MW649.80 g/mol
LogP12.43
Rot. Bonds2

About 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline

11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline (PubChem CID 121368521) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline.

Molecular Properties

Compound Name11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline
PubChem CID121368521
Molecular FormulaC48H31N3
Molecular Weight649.80 g/mol
Exact Mass649.25
IUPAC Name11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7c8ccccc8c8cccnc8c7n6)cn5)ccc4c3cc21
InChIInChI=1S/C48H31N3/c1-48(2)42-16-8-7-14-35(42)41-25-39-33-13-6-5-12-32(33)38-24-28(17-19-34(38)40(39)26-43(41)48)44-21-18-29(27-50-44)45-22-20-37-31-11-4-3-10-30(31)36-15-9-23-49-46(36)47(37)51-45/h3-27H,1-2H3
InChIKeyMRNAVHYMNBSNSZ-UHFFFAOYSA-N
XLogP12.43
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[6-(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)-3-pyridinyl]benzo[f][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

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
5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[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-dodecaene
CID 121368524
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
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
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
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
5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491058
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
CID 160803999
2-(9,9-dimethylfluoren-2-yl)-5-phenylpyridine
CID 59859383
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 59297216
2-[3,10-bis(9,9-dimethylfluoren-2-yl)anthracen-9-yl]pyrimidine
CID 59195618
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
CID 70836427

Frequently Asked Questions

What is the IUPAC name of 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline?
The IUPAC name of 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline (CID 121368521) is 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline.
What is the SMILES notation for 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline?
The canonical SMILES for 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7c8ccccc8c8cccnc8c7n6)cn5)ccc4c3cc21.
What is the InChIKey of 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline?
The InChIKey is MRNAVHYMNBSNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-48(2)42-16-8-7-14-35(42)41-25-39-33-13-6-5-12-32(33)38-24-28(17-19-34(38)40(39)26-43(41)48)44-21-18-29(27-50-44)45-22-20-37-31-11-4-3-10-30(31)36-15-9-23-49-46(36)47(37)51-45/h3-27H,1-2H3.
What are the key properties of 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline?
11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline has a molecular weight of 649.80 g/mol, XLogP of 12.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(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)-3-pyridinyl]benzo[f][1,10]phenanthroline is sourced from PubChem (CID 121368521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).