2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine

C38H27N — CID 118472851

IUPAC2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine
SMILESCC1(C)c2cc(-c3cccc(-c4ccccn4)c3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C38H27N/c1-38(2)34-23-25(24-10-9-11-26(22-24)35-16-7-8-21-39-35)17-18-30(34)33-20-19-32-29-14-4-3-12-27(29)28-13-5-6-15-31(28)36(32)37(33)38/h3-23H,1-2H3
InChIKeyGCXREXIOMJMPOZ-UHFFFAOYSA-N
MW497.64 g/mol
LogP10.18
Rot. Bonds2

About 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine

2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine (PubChem CID 118472851) has the molecular formula C38H27N and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine
PubChem CID118472851
Molecular FormulaC38H27N
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC Name2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine
SMILESCC1(C)c2cc(-c3cccc(-c4ccccn4)c3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21
InChIInChI=1S/C38H27N/c1-38(2)34-23-25(24-10-9-11-26(22-24)35-16-7-8-21-39-35)17-18-30(34)33-20-19-32-29-14-4-3-12-27(29)28-13-5-6-15-31(28)36(32)37(33)38/h3-23H,1-2H3
InChIKeyGCXREXIOMJMPOZ-UHFFFAOYSA-N
XLogP10.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine with MolForge

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Related Compounds

2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]pyridine
CID 153423317
2-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)-4,6-diphenyl-1,3,5-triazine
CID 118472849
2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]pyridine
CID 153423472
2-(7,9,9-trimethylfluoren-2-yl)pyridine
CID 140941467
2-[3-pyridin-2-yl-5-(3-triphenylen-2-ylphenyl)phenyl]pyridine
CID 153435461
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
16,16-dimethyl-5-(4-phenylnaphthalen-1-yl)hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 123876471
2-(21-pyridin-2-yl-7-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl)pyridine
CID 59171873
2-[2-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-3-pyridin-2-ylphenyl]pyridine
CID 58881166
2-(9,9-dimethylfluoren-2-yl)-5-triphenylen-1-ylpyrazine
CID 129255138
2-(12,12-dimethylfluoreno[1,2-b][1]benzofuran-2-yl)-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 134237794
2-[4-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]pyridine
CID 134176005

Frequently Asked Questions

What is the IUPAC name of 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine?
The IUPAC name of 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine (CID 118472851) is 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine.
What is the SMILES notation for 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine?
The canonical SMILES for 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine is CC1(C)c2cc(-c3cccc(-c4ccccn4)c3)ccc2-c2ccc3c4ccccc4c4ccccc4c3c21.
What is the InChIKey of 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine?
The InChIKey is GCXREXIOMJMPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N/c1-38(2)34-23-25(24-10-9-11-26(22-24)35-16-7-8-21-39-35)17-18-30(34)33-20-19-32-29-14-4-3-12-27(29)28-13-5-6-15-31(28)36(32)37(33)38/h3-23H,1-2H3.
What are the key properties of 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine?
2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine has a molecular weight of 497.64 g/mol, XLogP of 10.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(16,16-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaenyl)phenyl]pyridine is sourced from PubChem (CID 118472851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).