5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine

C49H36N2 — CID 89092124

IUPAC5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5ccccn5)nc4)c4ccccc4c(-c4ccc5c6c7c(ccc46)C=CCC7=CC5)c3cc21
InChIInChI=1S/C49H36N2/c1-49(2)41-15-6-5-12-33(41)38-26-39-40(27-42(38)49)48(37-23-20-31-18-17-29-10-9-11-30-19-22-36(37)47(31)45(29)30)35-14-4-3-13-34(35)46(39)32-21-24-44(51-28-32)43-16-7-8-25-50-43/h3-4,6-9,11,13-17,19-28H,5,10,12,18H2,1-2H3
InChIKeyJXSQGJBFGKKIEX-UHFFFAOYSA-N
MW652.84 g/mol
LogP12.69
Rot. Bonds3

About 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine

5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine (PubChem CID 89092124) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine.

Molecular Properties

Compound Name5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine
PubChem CID89092124
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine
SMILESCC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5ccccn5)nc4)c4ccccc4c(-c4ccc5c6c7c(ccc46)C=CCC7=CC5)c3cc21
InChIInChI=1S/C49H36N2/c1-49(2)41-15-6-5-12-33(41)38-26-39-40(27-42(38)49)48(37-23-20-31-18-17-29-10-9-11-30-19-22-36(37)47(31)45(29)30)35-14-4-3-13-34(35)46(39)32-21-24-44(51-28-32)43-16-7-8-25-50-43/h3-4,6-9,11,13-17,19-28H,5,10,12,18H2,1-2H3
InChIKeyJXSQGJBFGKKIEX-UHFFFAOYSA-N
XLogP12.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine with MolForge

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Related Compounds

2-[4-[10,10-dimethyl-14-(6-pyridin-2-yl-3-pyridinyl)-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]phenyl]-1-phenylbenzimidazole
CID 88901405
2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758533
6-[2-[3-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[3-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;6-[4-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-1,9-dihydropyrene;1-[2-[2-[7-(4,6-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]pyrene
CID 161480275
5-(10,10-dimethyl-14,21-diphenyl-5-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-2-pyridin-2-ylpyridine
CID 58411776
9-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-10-(4-fluorophenyl)-2-naphthalen-1-ylanthracene
CID 89139270
8-[7-(8,10-dihydropyren-1-yl)-9,9-dimethylfluoren-2-yl]-1,9-dihydropyrene
CID 123242864
2-[3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-5-pyridin-2-ylphenyl]pyridine
CID 59195620
10-(1,2-dihydroacenaphthylen-5-yl)-9-(9,9-dimethylfluoren-2-yl)-2-phenylanthracene;1-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]isoquinoline;2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]pyridine
CID 157380076
9-[10-(9,9-dimethyl-5,6-dihydrofluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]carbazole
CID 89139288
5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-2-pyridin-2-ylpyridine
CID 88551889
7,9,9-trimethyl-3,4-dihydrofluorene
CID 143620437
7-(6-iodo-7,8-dihydronaphthalen-2-yl)-9,9-dimethyl-3,4-dihydrofluorene
CID 70963066

Frequently Asked Questions

What is the IUPAC name of 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine?
The IUPAC name of 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine (CID 89092124) is 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine.
What is the SMILES notation for 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine?
The canonical SMILES for 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine is CC1(C)C2=C(CCC=C2)c2cc3c(-c4ccc(-c5ccccn5)nc4)c4ccccc4c(-c4ccc5c6c7c(ccc46)C=CCC7=CC5)c3cc21.
What is the InChIKey of 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine?
The InChIKey is JXSQGJBFGKKIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N2/c1-49(2)41-15-6-5-12-33(41)38-26-39-40(27-42(38)49)48(37-23-20-31-18-17-29-10-9-11-30-19-22-36(37)47(31)45(29)30)35-14-4-3-13-34(35)46(39)32-21-24-44(51-28-32)43-16-7-8-25-50-43/h3-4,6-9,11,13-17,19-28H,5,10,12,18H2,1-2H3.
What are the key properties of 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine?
5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine has a molecular weight of 652.84 g/mol, XLogP of 12.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[14-(4,6-dihydropyren-1-yl)-10,10-dimethyl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),7,11,13,15,17,19-nonaenyl]-2-pyridin-2-ylpyridine is sourced from PubChem (CID 89092124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).