4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine

C50H32N4 — CID 171421853

IUPAC4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine
SMILES[C-]#[N+]C1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C50H32N4/c1-50(51-2)44-29-34(23-24-43(44)47-41-21-11-9-19-39(41)40-20-10-12-22-42(40)48(47)50)36-26-37(35-18-13-25-52-31-35)28-38(27-36)46-30-45(32-14-5-3-6-15-32)53-49(54-46)33-16-7-4-8-17-33/h3-31H,1H3
InChIKeyWMXAMYUJHFHMOR-UHFFFAOYSA-N
MW688.83 g/mol
LogP12.68
Rot. Bonds5

About 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine

4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine (PubChem CID 171421853) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine
PubChem CID171421853
Molecular FormulaC50H32N4
Molecular Weight688.83 g/mol
Exact Mass688.26
IUPAC Name4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine
SMILES[C-]#[N+]C1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C50H32N4/c1-50(51-2)44-29-34(23-24-43(44)47-41-21-11-9-19-39(41)40-20-10-12-22-42(40)48(47)50)36-26-37(35-18-13-25-52-31-35)28-38(27-36)46-30-45(32-14-5-3-6-15-32)53-49(54-46)33-16-7-4-8-17-33/h3-31H,1H3
InChIKeyWMXAMYUJHFHMOR-UHFFFAOYSA-N
XLogP12.68
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

9-[3-(2,6-diphenylpyrimidin-4-yl)-5-pyridin-3-ylphenyl]-7,7-dimethylbenzo[c]fluorene-5-carbonitrile
CID 171421635
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
4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-(4-pyridin-3-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 122431231
4-[3-(6-isocyano-11,11-dimethylbenzo[b]fluoren-2-yl)-5-pyridin-3-ylphenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171421669
4-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632085
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4-[3-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632378
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 165168520
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632850
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632843
2-phenyl-4-(3-phenylphenyl)-6-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]pyrimidine
CID 165168510
2,4-diphenyl-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine;2-phenyl-4-(2-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]pyrimidine
CID 167597427

Frequently Asked Questions

What is the IUPAC name of 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine (CID 171421853) is 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine is [C-]#[N+]C1(C)c2cc(-c3cc(-c4cccnc4)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine?
The InChIKey is WMXAMYUJHFHMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-50(51-2)44-29-34(23-24-43(44)47-41-21-11-9-19-39(41)40-20-10-12-22-42(40)48(47)50)36-26-37(35-18-13-25-52-31-35)28-38(27-36)46-30-45(32-14-5-3-6-15-32)53-49(54-46)33-16-7-4-8-17-33/h3-31H,1H3.
What are the key properties of 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine?
4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine has a molecular weight of 688.83 g/mol, XLogP of 12.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(21-isocyano-21-methyl-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)-5-pyridin-3-ylphenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 171421853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).