3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine

C40H33N — CID 156577069

IUPAC3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine
SMILESc1cncc(-c2c3ccccc3c(-c3ccc4c(c3)C3CC5CC(CC(C5)c5ccccc5-4)C3)c3ccccc23)c1
InChIInChI=1S/C40H33N/c1-2-10-32-31(9-1)29-19-25-18-26(20-29)22-30(21-25)38-23-27(15-16-33(32)38)39-34-11-3-5-13-36(34)40(28-8-7-17-41-24-28)37-14-6-4-12-35(37)39/h1-17,23-26,29-30H,18-22H2
InChIKeyQZLUTHRJQVLVJE-UHFFFAOYSA-N
MW527.71 g/mol
LogP10.78
Rot. Bonds2

About 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine

3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine (PubChem CID 156577069) has the molecular formula C40H33N and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine.

Molecular Properties

Compound Name3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine
PubChem CID156577069
Molecular FormulaC40H33N
Molecular Weight527.71 g/mol
Exact Mass527.26
IUPAC Name3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine
SMILESc1cncc(-c2c3ccccc3c(-c3ccc4c(c3)C3CC5CC(CC(C5)c5ccccc5-4)C3)c3ccccc23)c1
InChIInChI=1S/C40H33N/c1-2-10-32-31(9-1)29-19-25-18-26(20-29)22-30(21-25)38-23-27(15-16-33(32)38)39-34-11-3-5-13-36(34)40(28-8-7-17-41-24-28)37-14-6-4-12-35(37)39/h1-17,23-26,29-30H,18-22H2
InChIKeyQZLUTHRJQVLVJE-UHFFFAOYSA-N
XLogP10.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-9-yl-4-pyridin-3-yl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819180
9-(9-methyl-9H-fluoren-2-yl)-10-phenylanthracene
CID 20822440
3-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]pyridine
CID 88551707
CID 174001249
CID 174001249
5,10-bis(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)benzo[g]isoquinoline
CID 59182877
3-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]pyridine
CID 88552191
7-[10-(3,5-diphenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424780
3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine
CID 126652979
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
7-[10-(2-phenylphenyl)anthracen-9-yl]-1a,9b-dihydro-1H-cyclopropa[l]phenanthrene
CID 142424590
3-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]pyridine
CID 58963342
5-[9,10-bis(9,9'-spirobi[fluorene]-2-yl)anthracen-2-yl]-2-pyridin-3-ylpyridine
CID 90361785

Frequently Asked Questions

What is the IUPAC name of 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine?
The IUPAC name of 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine (CID 156577069) is 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine.
What is the SMILES notation for 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine?
The canonical SMILES for 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine is c1cncc(-c2c3ccccc3c(-c3ccc4c(c3)C3CC5CC(CC(C5)c5ccccc5-4)C3)c3ccccc23)c1.
What is the InChIKey of 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine?
The InChIKey is QZLUTHRJQVLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N/c1-2-10-32-31(9-1)29-19-25-18-26(20-29)22-30(21-25)38-23-27(15-16-33(32)38)39-34-11-3-5-13-36(34)40(28-8-7-17-41-24-28)37-14-6-4-12-35(37)39/h1-17,23-26,29-30H,18-22H2.
What are the key properties of 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine?
3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine has a molecular weight of 527.71 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)anthracen-9-yl]pyridine is sourced from PubChem (CID 156577069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).