2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

C44H31N3 — CID 153288180

IUPAC2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3ccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(-c7ccncc7)cc6)n5)cccc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-14-7-6-11-35(39)38-25-32-19-20-34-33(37(32)26-40(38)44)12-8-13-36(34)43-46-41(30-9-4-3-5-10-30)27-42(47-43)31-17-15-28(16-18-31)29-21-23-45-24-22-29/h3-27H,1-2H3
InChIKeyVNTAJRNNCDSPJN-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.15
Rot. Bonds4

About 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine

2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (PubChem CID 153288180) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
PubChem CID153288180
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3ccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(-c7ccncc7)cc6)n5)cccc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-14-7-6-11-35(39)38-25-32-19-20-34-33(37(32)26-40(38)44)12-8-13-36(34)43-46-41(30-9-4-3-5-10-30)27-42(47-43)31-17-15-28(16-18-31)29-21-23-45-24-22-29/h3-27H,1-2H3
InChIKeyVNTAJRNNCDSPJN-UHFFFAOYSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine with MolForge

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Related Compounds

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 153288163
4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 153288277
2-[3-(9,9-dimethylfluoren-2-yl)-5-phenylphenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 169294673
4-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 148886371
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264065
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
10,10-dimethyl-16-(3-phenyl-5-triphenylen-2-ylphenyl)pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 160900630
4-phenanthren-2-yl-2-[5-(4-phenanthren-2-yl-6-phenylpyrimidin-2-yl)naphthalen-1-yl]-6-phenylpyrimidine;4-[4-(4-phenylphenyl)phenyl]-2-[5-[4-[4-(4-phenylphenyl)phenyl]-6-pyridin-4-ylpyrimidin-2-yl]naphthalen-1-yl]-6-pyridin-4-ylpyrimidine
CID 158962834
16-(9,9-dimethyl-7-phenylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 123570677
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130465630
2-(11,11-dimethylbenzo[b]fluoren-9-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155465363
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168777428

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The IUPAC name of 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine (CID 153288180) is 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The canonical SMILES for 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cc3ccc4c(-c5nc(-c6ccccc6)cc(-c6ccc(-c7ccncc7)cc6)n5)cccc4c3cc21.
What is the InChIKey of 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
The InChIKey is VNTAJRNNCDSPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-14-7-6-11-35(39)38-25-32-19-20-34-33(37(32)26-40(38)44)12-8-13-36(34)43-46-41(30-9-4-3-5-10-30)27-42(47-43)31-17-15-28(16-18-31)29-21-23-45-24-22-29/h3-27H,1-2H3.
What are the key properties of 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine?
2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine has a molecular weight of 601.75 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine is sourced from PubChem (CID 153288180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).