12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane

C53H54 — CID 142579161

IUPAC12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)C=CC(C1(c3ccc4cc(C(C)(C)C)ccc4c3)c3ccc4c(c3-c3c1ccc1ccccc31)C=CCC=C4)CC2
InChIInChI=1S/C51H48.C2H6/c1-49(2,3)40-25-17-33-16-23-39(24-18-36(33)30-40)51(42-27-20-37-31-41(50(4,5)6)26-19-38(37)32-42)45-28-21-34-12-8-7-9-14-43(34)47(45)48-44-15-11-10-13-35(44)22-29-46(48)51;1-2/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3;1-2H3
InChIKeyRUVZOWWDUSGVHU-UHFFFAOYSA-N
MW691.01 g/mol
LogP14.63
Rot. Bonds2

About 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane

12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane (PubChem CID 142579161) has the molecular formula C53H54 and a molecular weight of 691.01 g/mol. Its IUPAC name is 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane.

Molecular Properties

Compound Name12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane
PubChem CID142579161
Molecular FormulaC53H54
Molecular Weight691.01 g/mol
Exact Mass690.42
IUPAC Name12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)C=CC(C1(c3ccc4cc(C(C)(C)C)ccc4c3)c3ccc4c(c3-c3c1ccc1ccccc31)C=CCC=C4)CC2
InChIInChI=1S/C51H48.C2H6/c1-49(2,3)40-25-17-33-16-23-39(24-18-36(33)30-40)51(42-27-20-37-31-41(50(4,5)6)26-19-38(37)32-42)45-28-21-34-12-8-7-9-14-43(34)47(45)48-44-15-11-10-13-35(44)22-29-46(48)51;1-2/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3;1-2H3
InChIKeyRUVZOWWDUSGVHU-UHFFFAOYSA-N
XLogP14.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane with MolForge

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Related Compounds

12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene
CID 142579162
14-(4-propylcyclohexyl)-12,16-dioxapentacyclo[15.9.0.02,11.03,8.020,26]hexacosa-1(17),2(11),3,5,7,9,18,20(26),21,24-decaene
CID 123556849
tert-butylbenzene;tert-butylcyclopropane;1-tert-butylnaphthalene;2-tert-butylnaphthalene;ethane
CID 158112502
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene
CID 130285582
1-[methyl-[[4-(2-methylnaphthalen-1-yl)-7H-benzo[7]annulen-3-yl]methyl]phosphanyl]propan-2-amine
CID 143761286
ethane;9-methyl-9H-cyclohepta[a]naphthalene
CID 143739636
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
CID 175958969
CID 175958969
7-tert-butyl-1,2-dihydronaphthalene
CID 58093565
1,2-dihydrophenanthrene;methane
CID 142233557
15,15-dimethylhexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene;ethane
CID 91010195

Frequently Asked Questions

What is the IUPAC name of 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane?
The IUPAC name of 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane (CID 142579161) is 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane.
What is the SMILES notation for 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane?
The canonical SMILES for 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane is CC.CC(C)(C)c1ccc2c(c1)C=CC(C1(c3ccc4cc(C(C)(C)C)ccc4c3)c3ccc4c(c3-c3c1ccc1ccccc31)C=CCC=C4)CC2.
What is the InChIKey of 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane?
The InChIKey is RUVZOWWDUSGVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48.C2H6/c1-49(2,3)40-25-17-33-16-23-39(24-18-36(33)30-40)51(42-27-20-37-31-41(50(4,5)6)26-19-38(37)32-42)45-28-21-34-12-8-7-9-14-43(34)47(45)48-44-15-11-10-13-35(44)22-29-46(48)51;1-2/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3;1-2H3.
What are the key properties of 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane?
12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane has a molecular weight of 691.01 g/mol, XLogP of 14.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-tert-butyl-8,9-dihydro-7H-benzo[7]annulen-7-yl)-12-(6-tert-butylnaphthalen-2-yl)pentacyclo[11.9.0.02,11.03,8.016,22]docosa-1(13),2(11),3,5,7,9,14,16(22),17,20-decaene;ethane is sourced from PubChem (CID 142579161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).