5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene

C46H50 — CID 175687140

IUPAC5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
SMILESCCCCCCCCc1c2cccccc-2c2ccc3cc4c(ccc5c6cccccc-6c(CCCCCCCC)c54)cc3c12
InChIInChI=1S/C46H50/c1-3-5-7-9-11-15-25-39-35-21-17-13-19-23-37(35)41-29-27-33-32-44-34(31-43(33)45(39)41)28-30-42-38-24-20-14-18-22-36(38)40(46(42)44)26-16-12-10-8-6-4-2/h13-14,17-24,27-32H,3-12,15-16,25-26H2,1-2H3
InChIKeyKFPXSYMKLMKHDD-UHFFFAOYSA-N
MW602.91 g/mol
LogP14.31
Rot. Bonds14

About 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene

5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene (PubChem CID 175687140) has the molecular formula C46H50 and a molecular weight of 602.91 g/mol. Its IUPAC name is 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene.

Molecular Properties

Compound Name5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
PubChem CID175687140
Molecular FormulaC46H50
Molecular Weight602.91 g/mol
Exact Mass602.39
IUPAC Name5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
SMILESCCCCCCCCc1c2cccccc-2c2ccc3cc4c(ccc5c6cccccc-6c(CCCCCCCC)c54)cc3c12
InChIInChI=1S/C46H50/c1-3-5-7-9-11-15-25-39-35-21-17-13-19-23-37(35)41-29-27-33-32-44-34(31-43(33)45(39)41)28-30-42-38-24-20-14-18-22-36(38)40(46(42)44)26-16-12-10-8-6-4-2/h13-14,17-24,27-32H,3-12,15-16,25-26H2,1-2H3
InChIKeyKFPXSYMKLMKHDD-UHFFFAOYSA-N
XLogP14.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.91
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene with MolForge

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Related Compounds

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CID 138976540
1,2-dihexylnaphtho[2,3-e][1]benzothiole
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2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
1,2,3-trioctylnaphthalene
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2-ethenyl-1-heptylanthracene
CID 19033824
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
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1-dodecyl-2-naphthalen-2-ylpyrene
CID 174543622
1,2-di(icosyl)naphthalene
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1-naphthalen-1-yl-3-pentylnaphthalene
CID 23002709

Frequently Asked Questions

What is the IUPAC name of 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene?
The IUPAC name of 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene (CID 175687140) is 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene.
What is the SMILES notation for 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene?
The canonical SMILES for 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene is CCCCCCCCc1c2cccccc-2c2ccc3cc4c(ccc5c6cccccc-6c(CCCCCCCC)c54)cc3c12.
What is the InChIKey of 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene?
The InChIKey is KFPXSYMKLMKHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50/c1-3-5-7-9-11-15-25-39-35-21-17-13-19-23-37(35)41-29-27-33-32-44-34(31-43(33)45(39)41)28-30-42-38-24-20-14-18-22-36(38)40(46(42)44)26-16-12-10-8-6-4-2/h13-14,17-24,27-32H,3-12,15-16,25-26H2,1-2H3.
What are the key properties of 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene?
5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene has a molecular weight of 602.91 g/mol, XLogP of 14.31, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-dioctylheptacyclo[16.12.0.03,16.04,13.06,12.019,28.021,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene is sourced from PubChem (CID 175687140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).