3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene

C42H36 — CID 123753172

IUPAC3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene
SMILESC1=C(C2=c3ccc4cccc5c4c3C(CC=5)CC2)CCC2=C1CCC(c1ccc3ccc4c5c3c1=CCC5CCC=4)=C2
InChIInChI=1S/C42H36/c1-3-25-7-9-29-15-19-35(37-21-17-27(5-1)39(25)41(29)37)33-13-11-32-24-34(14-12-31(32)23-33)36-20-16-30-10-8-26-4-2-6-28-18-22-38(36)42(30)40(26)28/h1,3-5,7-8,10,16-17,20-24,28-29H,2,6,9,11-15,18-19H2
InChIKeyNOOOYMSERPHVJP-UHFFFAOYSA-N
MW540.75 g/mol
LogP7.94
Rot. Bonds2

About 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene

3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene (PubChem CID 123753172) has the molecular formula C42H36 and a molecular weight of 540.75 g/mol. Its IUPAC name is 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene.

Molecular Properties

Compound Name3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene
PubChem CID123753172
Molecular FormulaC42H36
Molecular Weight540.75 g/mol
Exact Mass540.28
IUPAC Name3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene
SMILESC1=C(C2=c3ccc4cccc5c4c3C(CC=5)CC2)CCC2=C1CCC(c1ccc3ccc4c5c3c1=CCC5CCC=4)=C2
InChIInChI=1S/C42H36/c1-3-25-7-9-29-15-19-35(37-21-17-27(5-1)39(25)41(29)37)33-13-11-32-24-34(14-12-31(32)23-33)36-20-16-30-10-8-26-4-2-6-28-18-22-38(36)42(30)40(26)28/h1,3-5,7-8,10,16-17,20-24,28-29H,2,6,9,11-15,18-19H2
InChIKeyNOOOYMSERPHVJP-UHFFFAOYSA-N
XLogP7.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

8-[7-(9,9-dimethyl-3,4,5,6-tetrahydrofluoren-2-yl)-9,9-dimethyl-3,4,5,6-tetrahydrofluoren-2-yl]-1,2,10,10a-tetrahydropyrene
CID 123504405
2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene
CID 123868001
7-[3-[7-[3-(5,5a,6,7-tetrahydropyren-2-yl)-5-cyclohexa-1,3-dien-1-yloxycyclohexa-1,3-dien-1-yl]-9,9-dimethyl-5,6-dihydrofluoren-2-yl]-5-phenoxyphenyl]-1,2,10,10a-tetrahydropyrene
CID 89357461
6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(40),2(29),3(27),7(24),8(17),9,13,15,18,20,22,25,30,32,34,41-hexadecaene
CID 123821787
1,2,3,3a,4,5-hexahydroperylene
CID 18755049
(11R)-13-cyclopentyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,16,18,22-octaene
CID 59371899
9-[4-(3,4,4a,5-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-10-(6,7-dihydronaphthalen-1-yl)anthracene
CID 123406834
N-[2-[4-[2-(N-(4-naphthalen-2-ylphenyl)anilino)phenyl]phenyl]phenyl]-N-phenyl-2,3-dihydronaphthalen-1-amine
CID 131993024
tetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaene-4,15-dione
CID 44556617
7-(3,4,7,8-tetrahydronaphthalen-2-yl)-1,9,10,10a-tetrahydrophenanthrene
CID 123872795
4-nitro-19-oxapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-2,4,6,8,10,12,17-heptaene
CID 174390724
1-(4-cyclopropyl-3-phenylphenyl)-2,3-dihydronaphthalene
CID 141019438

Frequently Asked Questions

What is the IUPAC name of 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene?
The IUPAC name of 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene (CID 123753172) is 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene.
What is the SMILES notation for 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene?
The canonical SMILES for 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene is C1=C(C2=c3ccc4cccc5c4c3C(CC=5)CC2)CCC2=C1CCC(c1ccc3ccc4c5c3c1=CCC5CCC=4)=C2.
What is the InChIKey of 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene?
The InChIKey is NOOOYMSERPHVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36/c1-3-25-7-9-29-15-19-35(37-21-17-27(5-1)39(25)41(29)37)33-13-11-32-24-34(14-12-31(32)23-33)36-20-16-30-10-8-26-4-2-6-28-18-22-38(36)42(30)40(26)28/h1,3-5,7-8,10,16-17,20-24,28-29H,2,6,9,11-15,18-19H2.
What are the key properties of 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene?
3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene has a molecular weight of 540.75 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene is sourced from PubChem (CID 123753172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).