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

C47H32N2 — CID 121444143

IUPAC2-(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
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc4c3cc21
InChIInChI=1S/C47H32N2/c1-47(2)42-25-32-18-10-9-17-31(32)23-40(42)41-26-38-35-20-12-11-19-34(35)37-24-33(21-22-36(37)39(38)27-43(41)47)46-48-44(29-13-5-3-6-14-29)28-45(49-46)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyVSVBMBFQBXSFDG-UHFFFAOYSA-N
MW624.79 g/mol
LogP12.40
Rot. Bonds3

About 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

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 (PubChem CID 121444143) has the molecular formula C47H32N2 and a molecular weight of 624.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID121444143
Molecular FormulaC47H32N2
Molecular Weight624.79 g/mol
Exact Mass624.26
IUPAC Name2-(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
SMILESCC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc4c3cc21
InChIInChI=1S/C47H32N2/c1-47(2)42-25-32-18-10-9-17-31(32)23-40(42)41-26-38-35-20-12-11-19-34(35)37-24-33(21-22-36(37)39(38)27-43(41)47)46-48-44(29-13-5-3-6-14-29)28-45(49-46)30-15-7-4-8-16-30/h3-28H,1-2H3
InChIKeyVSVBMBFQBXSFDG-UHFFFAOYSA-N
XLogP12.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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-[3-(20,20-dimethyl-8-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(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121480531
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168778998
9-[3-(20,20-dimethyl-8-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(10),6,8,11,13,15,17,22,24,26,28,30,32,34,36-octadecaenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 121480542
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-(6-triphenylen-2-ylnaphthalen-2-yl)pyrimidine
CID 176794659
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168779638
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779834
2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154614028
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
20,20-dimethyl-13-(10-naphthalen-2-ylanthracen-9-yl)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-octadecaene
CID 123915009
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc3ccccc3cc2-c2cc3c4ccccc4c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc4c3cc21.
What is the InChIKey of 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?
The InChIKey is VSVBMBFQBXSFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2/c1-47(2)42-25-32-18-10-9-17-31(32)23-40(42)41-26-38-35-20-12-11-19-34(35)37-24-33(21-22-36(37)39(38)27-43(41)47)46-48-44(29-13-5-3-6-14-29)28-45(49-46)30-15-7-4-8-16-30/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 624.79 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121444143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).