3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine

C42H36N2 — CID 174026097

IUPAC3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine
SMILESCC1C=CC=C2C(C3=Cc4ccc(-c5cncc(-c6ccncc6)c5)cc4CC3)=C3C=CC[C@H](C)C3=C(c3ccccc3)[C@H]21
InChIInChI=1S/C42H36N2/c1-27-8-6-12-37-39(27)42(30-10-4-3-5-11-30)40-28(2)9-7-13-38(40)41(37)34-17-16-31-22-33(15-14-32(31)23-34)36-24-35(25-44-26-36)29-18-20-43-21-19-29/h3-8,10-15,18-28,39H,9,16-17H2,1-2H3/t27?,28-,39-/m0/s1
InChIKeyOTVKVVLOGYXCON-LTMFRBLHSA-N
MW568.76 g/mol
LogP10.25
Rot. Bonds4

About 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine

3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine (PubChem CID 174026097) has the molecular formula C42H36N2 and a molecular weight of 568.76 g/mol. Its IUPAC name is 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine.

Molecular Properties

Compound Name3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine
PubChem CID174026097
Molecular FormulaC42H36N2
Molecular Weight568.76 g/mol
Exact Mass568.29
IUPAC Name3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine
SMILESCC1C=CC=C2C(C3=Cc4ccc(-c5cncc(-c6ccncc6)c5)cc4CC3)=C3C=CC[C@H](C)C3=C(c3ccccc3)[C@H]21
InChIInChI=1S/C42H36N2/c1-27-8-6-12-37-39(27)42(30-10-4-3-5-11-30)40-28(2)9-7-13-38(40)41(37)34-17-16-31-22-33(15-14-32(31)23-34)36-24-35(25-44-26-36)29-18-20-43-21-19-29/h3-8,10-15,18-28,39H,9,16-17H2,1-2H3/t27?,28-,39-/m0/s1
InChIKeyOTVKVVLOGYXCON-LTMFRBLHSA-N
XLogP10.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine with MolForge

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Related Compounds

3-[3-[6-[10-(4-tert-butylphenyl)anthracen-9-yl]-3,4-dihydronaphthalen-2-yl]phenyl]pyridine
CID 88554726
3-[3-[6-[10-(3-ethylphenyl)anthracen-9-yl]-3,4-dihydronaphthalen-2-yl]phenyl]pyridine
CID 88554441
2-[6-[10-(4-cyclohexylphenyl)anthracen-9-yl]-3,4-dihydronaphthalen-2-yl]-4-pyridin-3-ylpyridine
CID 88554717
N-cyclohexa-1,3-dien-1-yl-4-(5-methyl-9,10-diphenyl-5,10a-dihydroanthracen-2-yl)-N-phenylaniline
CID 155396357
3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 137469049
9-[6-(4a,8a-dihydronaphthalen-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-10-[6-(2,3-dihydronaphthalen-1-yl)-7,8-dihydronaphthalen-2-yl]-4a,9a-dihydroanthracene
CID 123809093
3-[4-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-5-methylpyridine
CID 88554453
2-[4-(8-methyl-7,8-dihydronaphthalen-2-yl)phenyl]-4-(3-naphthalen-2-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 134320986
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
3-[3-[10-(6-methyl-7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]-5-pyridin-2-ylpyridine
CID 88554410
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine?
The IUPAC name of 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine (CID 174026097) is 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine.
What is the SMILES notation for 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine?
The canonical SMILES for 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine is CC1C=CC=C2C(C3=Cc4ccc(-c5cncc(-c6ccncc6)c5)cc4CC3)=C3C=CC[C@H](C)C3=C(c3ccccc3)[C@H]21.
What is the InChIKey of 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine?
The InChIKey is OTVKVVLOGYXCON-LTMFRBLHSA-N. The full InChI is InChI=1S/C42H36N2/c1-27-8-6-12-37-39(27)42(30-10-4-3-5-11-30)40-28(2)9-7-13-38(40)41(37)34-17-16-31-22-33(15-14-32(31)23-34)36-24-35(25-44-26-36)29-18-20-43-21-19-29/h3-8,10-15,18-28,39H,9,16-17H2,1-2H3/t27?,28-,39-/m0/s1.
What are the key properties of 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine?
3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine has a molecular weight of 568.76 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4S,10aS)-4,5-dimethyl-10-phenyl-3,4,5,10a-tetrahydroanthracen-9-yl]-7,8-dihydronaphthalen-2-yl]-5-pyridin-4-ylpyridine is sourced from PubChem (CID 174026097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).