25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

About 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 101368304) has the molecular formula C54H76O4S4 and a molecular weight of 917.47 g/mol. Its IUPAC name is 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name	25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID	101368304
Molecular Formula	C54H76O4S4
Molecular Weight	917.47 g/mol
Exact Mass	916.46
IUPAC Name	25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILES	CCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCCC)Sc1cc(C(C)(C)C)cc(c1OCCC)S2
InChI	InChI=1S/C54H76O4S4/c1-17-21-25-57-49-43-31-37(53(11,12)13)32-44(49)60-40-28-36(52(8,9)10)30-42(48(40)56-24-20-4)62-46-34-38(54(14,15)16)33-45(50(46)58-26-22-18-2)61-41-29-35(51(5,6)7)27-39(59-43)47(41)55-23-19-3/h27-34H,17-26H2,1-16H3
InChIKey	SWCOMQUBNAVULX-UHFFFAOYSA-N
XLogP	17.73
TPSA	36.92 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.47
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The IUPAC name of 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 101368304) is 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

What is the SMILES notation for 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The canonical SMILES for 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCCC)Sc1cc(C(C)(C)C)cc(c1OCCCC)Sc1cc(C(C)(C)C)cc(c1OCCC)S2.

What is the InChIKey of 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

The InChIKey is SWCOMQUBNAVULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H76O4S4/c1-17-21-25-57-49-43-31-37(53(11,12)13)32-44(49)60-40-28-36(52(8,9)10)30-42(48(40)56-24-20-4)62-46-34-38(54(14,15)16)33-45(50(46)58-26-22-18-2)61-41-29-35(51(5,6)7)27-39(59-43)47(41)55-23-19-3/h27-34H,17-26H2,1-16H3.

What are the key properties of 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?

25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 917.47 g/mol, XLogP of 17.73, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 25,27-dibutoxy-5,11,17,23-tetratert-butyl-26,28-dipropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 101368304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).