2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene

C54H50 — CID 123868001

IUPAC2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene
SMILESCC(C)(C)c1cc2c3c4c(ccc3c1)=C(C1=Cc3ccc5cc(-c6ccc7ccc8c9c(ccc6c79)CC(C(C)(C)C)C=8)ccc5c3CC1)CCC4CC=2
InChIInChI=1S/C54H50/c1-53(2,3)41-27-37-11-7-31-13-19-45(47-23-17-39(29-41)49(37)51(31)47)35-15-21-43-33(25-35)9-10-34-26-36(16-22-44(34)43)46-20-14-32-8-12-38-28-42(54(4,5)6)30-40-18-24-48(46)52(32)50(38)40/h7,9-13,15,17-19,21,23-28,30,32,41H,8,14,16,20,22,29H2,1-6H3
InChIKeyJUBFNDVYCFCKRY-UHFFFAOYSA-N
MW698.99 g/mol
LogP12.22
Rot. Bonds2

About 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene

2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene (PubChem CID 123868001) has the molecular formula C54H50 and a molecular weight of 698.99 g/mol. Its IUPAC name is 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene.

Molecular Properties

Compound Name2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene
PubChem CID123868001
Molecular FormulaC54H50
Molecular Weight698.99 g/mol
Exact Mass698.39
IUPAC Name2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene
SMILESCC(C)(C)c1cc2c3c4c(ccc3c1)=C(C1=Cc3ccc5cc(-c6ccc7ccc8c9c(ccc6c79)CC(C(C)(C)C)C=8)ccc5c3CC1)CCC4CC=2
InChIInChI=1S/C54H50/c1-53(2,3)41-27-37-11-7-31-13-19-45(47-23-17-39(29-41)49(37)51(31)47)35-15-21-43-33(25-35)9-10-34-26-36(16-22-44(34)43)46-20-14-32-8-12-38-28-42(54(4,5)6)30-40-18-24-48(46)52(32)50(38)40/h7,9-13,15,17-19,21,23-28,30,32,41H,8,14,16,20,22,29H2,1-6H3
InChIKeyJUBFNDVYCFCKRY-UHFFFAOYSA-N
XLogP12.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

3-[6-(7,8,8a,9-tetrahydropyren-1-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]-1,2,10,10a-tetrahydropyrene
CID 123753172
2,7-bis(7-tert-butylpyren-1-yl)-9-methylcarbazole
CID 59736353
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
CID 160998212
6-(7-tert-butyl-5-methyl-4,5-dihydropyren-1-yl)-3,10,17,24-tetraphenyloctacyclo[13.13.2.02,11.04,9.012,29.016,25.018,23.026,30]triaconta-1(28),2,4(9),5,7,10,12(29),13,15(30),16,18,20,22,24,26-pentadecaene
CID 145474423
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
2-(7-tert-butylpyren-1-yl)-8-(8-pyren-1-yldibenzofuran-2-yl)dibenzofuran
CID 58556266
8-[3-[3-(7-tert-butylpyren-1-yl)phenyl]phenyl]-19,19-dimethylpentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 123649373
7-tert-butyl-1-[4-[7-[7-[4-[4-(7-tert-butyl-8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]pyrene
CID 123723940
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
7-tert-butyl-1-(8-naphthalen-1-yl-6-phenanthren-9-ylnaphthalen-2-yl)pyrene
CID 59629694
8-(3,5-diphenylphenyl)-3-[4-(3,5-diphenylphenyl)phenyl]-1,2-dihydropyrene
CID 123460391
2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652630

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene?
The IUPAC name of 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) is 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene.
What is the SMILES notation for 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene?
The canonical SMILES for 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene is CC(C)(C)c1cc2c3c4c(ccc3c1)=C(C1=Cc3ccc5cc(-c6ccc7ccc8c9c(ccc6c79)CC(C(C)(C)C)C=8)ccc5c3CC1)CCC4CC=2.
What is the InChIKey of 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene?
The InChIKey is JUBFNDVYCFCKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50/c1-53(2,3)41-27-37-11-7-31-13-19-45(47-23-17-39(29-41)49(37)51(31)47)35-15-21-43-33(25-35)9-10-34-26-36(16-22-44(34)43)46-20-14-32-8-12-38-28-42(54(4,5)6)30-40-18-24-48(46)52(32)50(38)40/h7,9-13,15,17-19,21,23-28,30,32,41H,8,14,16,20,22,29H2,1-6H3.
What are the key properties of 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene?
2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene has a molecular weight of 698.99 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[7-(7-tert-butyl-2,3,3a,4-tetrahydropyren-1-yl)-5,6-dihydrophenanthren-2-yl]-1,2-dihydropyrene is sourced from PubChem (CID 123868001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).