2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline

C45H30N2 — CID 121431121

IUPAC2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline
SMILESCC1(C)c2c(ccc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C45H30N2/c1-45(2)41-33-22-19-31(27-13-15-28(16-14-27)39-24-21-30-18-17-29-8-7-25-46-43(29)44(30)47-39)26-32(33)20-23-38(41)40-36-11-5-3-9-34(36)35-10-4-6-12-37(35)42(40)45/h3-26H,1-2H3
InChIKeyQUUGNUQEJWCTKG-UHFFFAOYSA-N
MW598.75 g/mol
LogP11.88
Rot. Bonds2

About 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline

2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline (PubChem CID 121431121) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline
PubChem CID121431121
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline
SMILESCC1(C)c2c(ccc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C45H30N2/c1-45(2)41-33-22-19-31(27-13-15-28(16-14-27)39-24-21-30-18-17-29-8-7-25-46-43(29)44(30)47-39)26-32(33)20-23-38(41)40-36-11-5-3-9-34(36)35-10-4-6-12-37(35)42(40)45/h3-26H,1-2H3
InChIKeyQUUGNUQEJWCTKG-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-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)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

4-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121431110
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
25,25-dimethyl-20-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725341
25,25-dimethyl-20-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaene
CID 140725746
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742066
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline
CID 121431142
2-[4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 165152163
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
4-[3-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-2,6-diphenylpyrimidine;2-[3-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-4-phenylquinazoline;2-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-4-(4-phenylphenyl)quinazoline;2-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-4-phenylquinazoline
CID 158860777
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline (CID 121431121) is 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline is CC1(C)c2c(ccc3cc(-c4ccc(-c5ccc6ccc7cccnc7c6n5)cc4)ccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline?
The InChIKey is QUUGNUQEJWCTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-45(2)41-33-22-19-31(27-13-15-28(16-14-27)39-24-21-30-18-17-29-8-7-25-46-43(29)44(30)47-39)26-32(33)20-23-38(41)40-36-11-5-3-9-34(36)35-10-4-6-12-37(35)42(40)45/h3-26H,1-2H3.
What are the key properties of 2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline?
2-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)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-[4-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).