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

C51H48 — CID 142579162

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
SMILESCC(C)(C)c1ccc2c(c1)C=CC(C1(c3ccc4cc(C(C)(C)C)ccc4c3)c3ccc4c(c3-c3c1ccc1ccccc31)C=CCC=C4)CC2
InChIInChI=1S/C51H48/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/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3
InChIKeyIULDRRDESCSWDQ-UHFFFAOYSA-N
MW660.94 g/mol
LogP13.61
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

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 (PubChem CID 142579162) has the molecular formula C51H48 and a molecular weight of 660.94 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.

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
PubChem CID142579162
Molecular FormulaC51H48
Molecular Weight660.94 g/mol
Exact Mass660.38
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
SMILESCC(C)(C)c1ccc2c(c1)C=CC(C1(c3ccc4cc(C(C)(C)C)ccc4c3)c3ccc4c(c3-c3c1ccc1ccccc31)C=CCC=C4)CC2
InChIInChI=1S/C51H48/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/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3
InChIKeyIULDRRDESCSWDQ-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 513.61
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 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;ethane
CID 142579161
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
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
tert-butylbenzene;tert-butylcyclopropane;1-tert-butylnaphthalene;2-tert-butylnaphthalene;ethane
CID 158112502
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
1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
7-tert-butyl-1,2-dihydronaphthalene
CID 58093565
N-(4-tert-butylphenyl)-6-[8-(5,6-dihydronaphthalen-2-yl)benzo[c]phenanthren-5-yl]-N-phenylnaphthalen-2-amine
CID 89086114
5-tert-butylchrysene
CID 140946805

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?
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 (CID 142579162) 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.
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?
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 is 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?
The InChIKey is IULDRRDESCSWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48/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/h8-15,17-22,24-32,39H,7,16,23H2,1-6H3.
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?
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 has a molecular weight of 660.94 g/mol, XLogP of 13.61, 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 is sourced from PubChem (CID 142579162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).