7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene

C51H52 — CID 123197795

IUPAC7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene
SMILESCC(C)(C)C1=CC2C=CC3=C4C(=C(C5=CC=C(C6=CC7=C(C=C(C8=CC9=C(CC8)c8ccccc8C9(C)C)CC7)CC6)CC5)CC3)C=CC(=C1)C42
InChIInChI=1S/C51H52/c1-50(2,3)41-28-39-19-14-33-20-23-42(45-25-22-40(29-41)48(39)49(33)45)32-12-10-31(11-13-32)34-15-16-36-27-37(18-17-35(36)26-34)38-21-24-44-43-8-6-7-9-46(43)51(4,5)47(44)30-38/h6-10,12,14,19,22,25-30,39,48H,11,13,15-18,20-21,23-24H2,1-5H3
InChIKeyBBTGRWXWZOZJSZ-UHFFFAOYSA-N
MW664.98 g/mol
LogP13.51
Rot. Bonds3

About 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene

7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene (PubChem CID 123197795) has the molecular formula C51H52 and a molecular weight of 664.98 g/mol. Its IUPAC name is 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene.

Molecular Properties

Compound Name7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene
PubChem CID123197795
Molecular FormulaC51H52
Molecular Weight664.98 g/mol
Exact Mass664.41
IUPAC Name7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene
SMILESCC(C)(C)C1=CC2C=CC3=C4C(=C(C5=CC=C(C6=CC7=C(C=C(C8=CC9=C(CC8)c8ccccc8C9(C)C)CC7)CC6)CC5)CC3)C=CC(=C1)C42
InChIInChI=1S/C51H52/c1-50(2,3)41-28-39-19-14-33-20-23-42(45-25-22-40(29-41)48(39)49(33)45)32-12-10-31(11-13-32)34-15-16-36-27-37(18-17-35(36)26-34)38-21-24-44-43-8-6-7-9-46(43)51(4,5)47(44)30-38/h6-10,12,14,19,22,25-30,39,48H,11,13,15-18,20-21,23-24H2,1-5H3
InChIKeyBBTGRWXWZOZJSZ-UHFFFAOYSA-N
XLogP13.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.98
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene?
The IUPAC name of 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene (CID 123197795) is 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene.
What is the SMILES notation for 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene?
The canonical SMILES for 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene is CC(C)(C)C1=CC2C=CC3=C4C(=C(C5=CC=C(C6=CC7=C(C=C(C8=CC9=C(CC8)c8ccccc8C9(C)C)CC7)CC6)CC5)CC3)C=CC(=C1)C42.
What is the InChIKey of 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene?
The InChIKey is BBTGRWXWZOZJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52/c1-50(2,3)41-28-39-19-14-33-20-23-42(45-25-22-40(29-41)48(39)49(33)45)32-12-10-31(11-13-32)34-15-16-36-27-37(18-17-35(36)26-34)38-21-24-44-43-8-6-7-9-46(43)51(4,5)47(44)30-38/h6-10,12,14,19,22,25-30,39,48H,11,13,15-18,20-21,23-24H2,1-5H3.
What are the key properties of 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene?
7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene has a molecular weight of 664.98 g/mol, XLogP of 13.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-[4-[6-(9,9-dimethyl-3,4-dihydrofluoren-2-yl)-3,4,7,8-tetrahydronaphthalen-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,8a,10c-tetrahydropyrene is sourced from PubChem (CID 123197795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).