6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene

C130H184 — CID 101370908

IUPAC6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(/C(C)=C(\C)c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4c6c(c7c(c4-5)C(CCCCCC)(CCCCCC)c4ccccc4-7)C(CCCCCC)(CCCCCC)c4ccccc4-6)ccc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1
InChIInChI=1S/C130H184/c1-15-27-39-59-83-125(84-60-40-28-16-2)109-77-57-53-73-103(109)115-119(125)113-101-71-51-55-75-107(101)127(87-63-43-31-19-5,88-64-44-32-20-6)121(113)117-105-81-79-99(95-111(105)129(123(115)117,91-67-47-35-23-9)92-68-48-36-24-10)97(13)98(14)100-80-82-106-112(96-100)130(93-69-49-37-25-11,94-70-50-38-26-12)124-116-104-74-54-58-78-110(104)126(85-61-41-29-17-3,86-62-42-30-18-4)120(116)114-102-72-52-56-76-108(102)128(122(114)118(106)124,89-65-45-33-21-7)90-66-46-34-22-8/h51-58,71-82,95-96H,15-50,59-70,83-94H2,1-14H3/b98-97+
InChIKeyJNWYXTGOMBBYKT-PDQHKWFASA-N
MW1746.90 g/mol
LogP41.88
Rot. Bonds62

About 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene

6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 101370908) has the molecular formula C130H184 and a molecular weight of 1746.90 g/mol. Its IUPAC name is 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

Compound Name6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
PubChem CID101370908
Molecular FormulaC130H184
Molecular Weight1746.90 g/mol
Exact Mass1745.44
IUPAC Name6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(/C(C)=C(\C)c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4c6c(c7c(c4-5)C(CCCCCC)(CCCCCC)c4ccccc4-7)C(CCCCCC)(CCCCCC)c4ccccc4-6)ccc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1
InChIInChI=1S/C130H184/c1-15-27-39-59-83-125(84-60-40-28-16-2)109-77-57-53-73-103(109)115-119(125)113-101-71-51-55-75-107(101)127(87-63-43-31-19-5,88-64-44-32-20-6)121(113)117-105-81-79-99(95-111(105)129(123(115)117,91-67-47-35-23-9)92-68-48-36-24-10)97(13)98(14)100-80-82-106-112(96-100)130(93-69-49-37-25-11,94-70-50-38-26-12)124-116-104-74-54-58-78-110(104)126(85-61-41-29-17-3,86-62-42-30-18-4)120(116)114-102-72-52-56-76-108(102)128(122(114)118(106)124,89-65-45-33-21-7)90-66-46-34-22-8/h51-58,71-82,95-96H,15-50,59-70,83-94H2,1-14H3/b98-97+
InChIKeyJNWYXTGOMBBYKT-PDQHKWFASA-N
XLogP41.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds62
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001746.90
LogP ≤ 541.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?
The IUPAC name of 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (CID 101370908) is 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.
What is the SMILES notation for 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?
The canonical SMILES for 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is CCCCCCC1(CCCCCC)c2ccccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cc(/C(C)=C(\C)c4ccc5c(c4)C(CCCCCC)(CCCCCC)c4c6c(c7c(c4-5)C(CCCCCC)(CCCCCC)c4ccccc4-7)C(CCCCCC)(CCCCCC)c4ccccc4-6)ccc2-3)C(CCCCCC)(CCCCCC)c2ccccc2-1.
What is the InChIKey of 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?
The InChIKey is JNWYXTGOMBBYKT-PDQHKWFASA-N. The full InChI is InChI=1S/C130H184/c1-15-27-39-59-83-125(84-60-40-28-16-2)109-77-57-53-73-103(109)115-119(125)113-101-71-51-55-75-107(101)127(87-63-43-31-19-5,88-64-44-32-20-6)121(113)117-105-81-79-99(95-111(105)129(123(115)117,91-67-47-35-23-9)92-68-48-36-24-10)97(13)98(14)100-80-82-106-112(96-100)130(93-69-49-37-25-11,94-70-50-38-26-12)124-116-104-74-54-58-78-110(104)126(85-61-41-29-17-3,86-62-42-30-18-4)120(116)114-102-72-52-56-76-108(102)128(122(114)118(106)124,89-65-45-33-21-7)90-66-46-34-22-8/h51-58,71-82,95-96H,15-50,59-70,83-94H2,1-14H3/b98-97+.
What are the key properties of 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?
6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 1746.90 g/mol, XLogP of 41.88, 62 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-(9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaenyl)but-2-en-2-yl]-9,9,18,18,27,27-hexahexylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 101370908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).