4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine

C53H36N2 — CID 121431168

IUPAC4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2c(cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36N2/c1-53(2)50-43-24-12-10-22-40(43)45(31-46(50)49-42-23-11-8-20-38(42)39-21-9-13-25-44(39)51(49)53)34-27-29-35(30-28-34)47-32-48(55-52(54-47)36-16-4-3-5-17-36)41-26-14-18-33-15-6-7-19-37(33)41/h3-32H,1-2H3
InChIKeyQZMNKNMHXJFDQI-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.06
Rot. Bonds4

About 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine

4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (PubChem CID 121431168) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
PubChem CID121431168
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2c(cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C53H36N2/c1-53(2)50-43-24-12-10-22-40(43)45(31-46(50)49-42-23-11-8-20-38(42)39-21-9-13-25-44(39)51(49)53)34-27-29-35(30-28-34)47-32-48(55-52(54-47)36-16-4-3-5-17-36)41-26-14-18-33-15-6-7-19-37(33)41/h3-32H,1-2H3
InChIKeyQZMNKNMHXJFDQI-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine with MolForge

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Related Compounds

4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121431166
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168780089
25,25-dimethyl-17-[4-(10-phenylanthracen-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),16,18,20,22-dodecaene
CID 140725941
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
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-[10-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 135245605
4-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 134272149
2-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 159171416
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168780096

Frequently Asked Questions

What is the IUPAC name of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The IUPAC name of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (CID 121431168) is 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine is CC1(C)c2c(cc(-c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)cc3)c3ccccc23)-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The InChIKey is QZMNKNMHXJFDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-53(2)50-43-24-12-10-22-40(43)45(31-46(50)49-42-23-11-8-20-38(42)39-21-9-13-25-44(39)51(49)53)34-27-29-35(30-28-34)47-32-48(55-52(54-47)36-16-4-3-5-17-36)41-26-14-18-33-15-6-7-19-37(33)41/h3-32H,1-2H3.
What are the key properties of 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine has a molecular weight of 700.89 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(25,25-dimethyl-17-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaenyl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine is sourced from PubChem (CID 121431168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).