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

C44H31N3 — CID 153288277

IUPAC4-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6-c6cccnc6)n5)cc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-17-9-8-15-34(39)38-23-30-20-18-28-19-21-31(24-36(28)37(30)25-40(38)44)42-26-41(29-11-4-3-5-12-29)46-43(47-42)35-16-7-6-14-33(35)32-13-10-22-45-27-32/h3-27H,1-2H3
InChIKeyRONUXWGDFQPOFB-UHFFFAOYSA-N
MW601.75 g/mol
LogP11.15
Rot. Bonds4

About 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

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 (PubChem CID 153288277) has the molecular formula C44H31N3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID153288277
Molecular FormulaC44H31N3
Molecular Weight601.75 g/mol
Exact Mass601.25
IUPAC Name4-(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
SMILESCC1(C)c2ccccc2-c2cc3ccc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6-c6cccnc6)n5)cc4c3cc21
InChIInChI=1S/C44H31N3/c1-44(2)39-17-9-8-15-34(39)38-23-30-20-18-28-19-21-31(24-36(28)37(30)25-40(38)44)42-26-41(29-11-4-3-5-12-29)46-43(47-42)35-16-7-6-14-33(35)32-13-10-22-45-27-32/h3-27H,1-2H3
InChIKeyRONUXWGDFQPOFB-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-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 with MolForge

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Related Compounds

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
4-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-pyren-1-yl-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263065
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-3-yl)phenyl]-2-(4-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146633236
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 146632435
4-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-(3-phenylphenyl)-6-pyridin-3-ylpyrimidine
CID 146632880
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
2-[4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168779041
4-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-yl-2-(2-phenylphenyl)pyrimidine
CID 129174063
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
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(9,9-dimethylfluoren-3-yl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 157173737
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2cc3ccc4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6-c6cccnc6)n5)cc4c3cc21.
What is the InChIKey of 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?
The InChIKey is RONUXWGDFQPOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3/c1-44(2)39-17-9-8-15-34(39)38-23-30-20-18-28-19-21-31(24-36(28)37(30)25-40(38)44)42-26-41(29-11-4-3-5-12-29)46-43(47-42)35-16-7-6-14-33(35)32-13-10-22-45-27-32/h3-27H,1-2H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 153288277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).