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

C44H31N3 — CID 148886371

IUPAC4-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4cc(-c5cc(-c6ccccc6)nc(-c6cccc(-c7ccccn7)c6)n5)ccc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)38-16-7-6-15-35(38)37-25-30-19-18-29-23-32(20-21-34(29)36(30)26-39(37)44)42-27-41(28-11-4-3-5-12-28)46-43(47-42)33-14-10-13-31(24-33)40-17-8-9-22-45-40/h3-27H,1-2H3
InChIKeyPEBBXISMFWQPDJ-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.15
Rot. Bonds4

About 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

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 (PubChem CID 148886371) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID148886371
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name4-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4cc(-c5cc(-c6ccccc6)nc(-c6cccc(-c7ccccn7)c6)n5)ccc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)38-16-7-6-15-35(38)37-25-30-19-18-29-23-32(20-21-34(29)36(30)26-39(37)44)42-27-41(28-11-4-3-5-12-28)46-43(47-42)33-14-10-13-31(24-33)40-17-8-9-22-45-40/h3-27H,1-2H3
InChIKeyPEBBXISMFWQPDJ-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 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 with MolForge

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Related Compounds

4-(10,10-dimethyl-18-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-2-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 153288246
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
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
2-[3-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 167344461
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 176794774
9-[3-[4-(9,9-dimethylfluoren-2-yl)-6-pyridin-2-ylpyrimidin-2-yl]phenyl]-2,4-diphenylbenzo[h]quinazoline
CID 147835718
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyridine
CID 153423317
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]pyridine
CID 153423472
8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
CID 153288173
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 167177109
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 166995628

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3ccc4cc(-c5cc(-c6ccccc6)nc(-c6cccc(-c7ccccn7)c6)n5)ccc4c3cc21.
What is the InChIKey of 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?
The InChIKey is PEBBXISMFWQPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)38-16-7-6-15-35(38)37-25-30-19-18-29-23-32(20-21-34(29)36(30)26-39(37)44)42-27-41(28-11-4-3-5-12-28)46-43(47-42)33-14-10-13-31(24-33)40-17-8-9-22-45-40/h3-27H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 148886371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).