3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan

C62H52O — CID 122580507

IUPAC3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan
SMILESCc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)oc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)c1C
InChIInChI=1S/C62H52O/c1-33-34(2)58(38-20-24-42-44-30-46-54(32-52(44)62(9,10)50(42)28-38)60(5,6)48-26-22-36-16-12-14-18-40(36)56(46)48)63-57(33)37-19-23-41-43-29-45-53(31-51(43)61(7,8)49(41)27-37)59(3,4)47-25-21-35-15-11-13-17-39(35)55(45)47/h11-32H,1-10H3
InChIKeyKCMCFENYDSMSAF-UHFFFAOYSA-N
MW813.10 g/mol
LogP16.76
Rot. Bonds2

About 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan

3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan (PubChem CID 122580507) has the molecular formula C62H52O and a molecular weight of 813.10 g/mol. Its IUPAC name is 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan.

Molecular Properties

Compound Name3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan
PubChem CID122580507
Molecular FormulaC62H52O
Molecular Weight813.10 g/mol
Exact Mass812.40
IUPAC Name3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan
SMILESCc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)oc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)c1C
InChIInChI=1S/C62H52O/c1-33-34(2)58(38-20-24-42-44-30-46-54(32-52(44)62(9,10)50(42)28-38)60(5,6)48-26-22-36-16-12-14-18-40(36)56(46)48)63-57(33)37-19-23-41-43-29-45-53(31-51(43)61(7,8)49(41)27-37)59(3,4)47-25-21-35-15-11-13-17-39(35)55(45)47/h11-32H,1-10H3
InChIKeyKCMCFENYDSMSAF-UHFFFAOYSA-N
XLogP16.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.10
LogP ≤ 516.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan with MolForge

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Related Compounds

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4-(7,7-dimethylbenzo[g]fluoren-9-yl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
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2-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)anthracen-9-yl]dibenzofuran
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CID 59742057
1-(naphthalen-1-ylmethyl)naphthalene;12,12,19,22,22-pentamethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan?
The IUPAC name of 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan (CID 122580507) is 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan.
What is the SMILES notation for 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan?
The canonical SMILES for 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan is Cc1c(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)oc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)-c2c(ccc3ccccc23)C4(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan?
The InChIKey is KCMCFENYDSMSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H52O/c1-33-34(2)58(38-20-24-42-44-30-46-54(32-52(44)62(9,10)50(42)28-38)60(5,6)48-26-22-36-16-12-14-18-40(36)56(46)48)63-57(33)37-19-23-41-43-29-45-53(31-51(43)61(7,8)49(41)27-37)59(3,4)47-25-21-35-15-11-13-17-39(35)55(45)47/h11-32H,1-10H3.
What are the key properties of 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan?
3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan has a molecular weight of 813.10 g/mol, XLogP of 16.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,5-bis(12,12,16,16-tetramethyl-19-hexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaenyl)furan is sourced from PubChem (CID 122580507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).