8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

C76H112 — CID 46220875

IUPAC8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESCCCCCCCCCCCCc1cc2cc3cc4c(cc3cc2cc1CCCCCCCCCCCC)=c1cc2cc3cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc3cc2cc1=4
InChIInChI=1S/C76H112/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-65-53-69-57-73-74(58-70(69)54-66(65)50-62(61)46-42-38-34-30-26-22-18-14-10-6-2)76-60-72-56-68-52-64(48-44-40-36-32-28-24-20-16-12-8-4)63(51-67(68)55-71(72)59-75(73)76)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3
InChIKeyYCJGBLRJWNSCTB-UHFFFAOYSA-N
MW1025.73 g/mol
LogP25.04
Rot. Bonds44

About 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene

8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (PubChem CID 46220875) has the molecular formula C76H112 and a molecular weight of 1025.73 g/mol. Its IUPAC name is 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.

Molecular Properties

Compound Name8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
PubChem CID46220875
Molecular FormulaC76H112
Molecular Weight1025.73 g/mol
Exact Mass1024.88
IUPAC Name8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
SMILESCCCCCCCCCCCCc1cc2cc3cc4c(cc3cc2cc1CCCCCCCCCCCC)=c1cc2cc3cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc3cc2cc1=4
InChIInChI=1S/C76H112/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-65-53-69-57-73-74(58-70(69)54-66(65)50-62(61)46-42-38-34-30-26-22-18-14-10-6-2)76-60-72-56-68-52-64(48-44-40-36-32-28-24-20-16-12-8-4)63(51-67(68)55-71(72)59-75(73)76)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3
InChIKeyYCJGBLRJWNSCTB-UHFFFAOYSA-N
XLogP25.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.73
LogP ≤ 525.04
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 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,8,9-tetrabutyltetracene
CID 102053257
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
2,3,10,11-tetrahexylpicene
CID 58426532
4,5-didecylbenzene-1,2-diol
CID 15667809
2-bromo-3-[2-(3-bromo-6,7-didodecylnaphthalen-2-yl)ethynyl]-6,7-didodecylnaphthalene
CID 118039414
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
1,4-bis(bromomethyl)-2,5-didodecylbenzene
CID 11017447
3,6-di(nonyl)naphthalene-2,7-disulfonic acid
CID 11434893
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The IUPAC name of 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene (CID 46220875) is 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene.
What is the SMILES notation for 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The canonical SMILES for 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is CCCCCCCCCCCCc1cc2cc3cc4c(cc3cc2cc1CCCCCCCCCCCC)=c1cc2cc3cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)cc3cc2cc1=4.
What is the InChIKey of 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
The InChIKey is YCJGBLRJWNSCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H112/c1-5-9-13-17-21-25-29-33-37-41-45-61-49-65-53-69-57-73-74(58-70(69)54-66(65)50-62(61)46-42-38-34-30-26-22-18-14-10-6-2)76-60-72-56-68-52-64(48-44-40-36-32-28-24-20-16-12-8-4)63(51-67(68)55-71(72)59-75(73)76)47-43-39-35-31-27-23-19-15-11-7-3/h49-60H,5-48H2,1-4H3.
What are the key properties of 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene?
8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene has a molecular weight of 1025.73 g/mol, XLogP of 25.04, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,22,23-tetradodecylheptacyclo[14.12.0.02,15.04,13.06,11.018,27.020,25]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene is sourced from PubChem (CID 46220875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).