25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C44H56 — CID 102468300

IUPAC25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCCc1c2cccc1Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)C2
InChIInChI=1S/C44H56/c1-5-9-25-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)27-11-7-3)32-40-24-16-23-39(44(40)28-12-8-4)31-37-21-14-19-35(29-33)42(37)26-10-6-2/h13-24H,5-12,25-32H2,1-4H3
InChIKeyLGQWZJQSBOZZHG-UHFFFAOYSA-N
MW584.93 g/mol
LogP11.73
Rot. Bonds12

About 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 102468300) has the molecular formula C44H56 and a molecular weight of 584.93 g/mol. Its IUPAC name is 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

Compound Name25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
PubChem CID102468300
Molecular FormulaC44H56
Molecular Weight584.93 g/mol
Exact Mass584.44
IUPAC Name25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
SMILESCCCCc1c2cccc1Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)C2
InChIInChI=1S/C44H56/c1-5-9-25-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)27-11-7-3)32-40-24-16-23-39(44(40)28-12-8-4)31-37-21-14-19-35(29-33)42(37)26-10-6-2/h13-24H,5-12,25-32H2,1-4H3
InChIKeyLGQWZJQSBOZZHG-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.93
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The IUPAC name of 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 102468300) is 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.
What is the SMILES notation for 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The canonical SMILES for 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is CCCCc1c2cccc1Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)Cc1cccc(c1CCCC)C2.
What is the InChIKey of 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
The InChIKey is LGQWZJQSBOZZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56/c1-5-9-25-41-33-17-13-18-34(41)30-36-20-15-22-38(43(36)27-11-7-3)32-40-24-16-23-39(44(40)28-12-8-4)31-37-21-14-19-35(29-33)42(37)26-10-6-2/h13-24H,5-12,25-32H2,1-4H3.
What are the key properties of 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?
25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 584.93 g/mol, XLogP of 11.73, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 25,26,27,28-tetrabutylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 102468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).