(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene

C32H40S4 — CID 11731349

IUPAC(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene
SMILESCCCCc1cc2/c(s1)=c1/sc(CCCC)c/c1=c1\cc(CCCC)s\c1=c1/sc(CCCC)c/c1=2
InChIInChI=1S/C32H40S4/c1-5-9-13-21-17-25-26-18-22(14-10-6-2)35-31(26)32-28(20-24(36-32)16-12-8-4)27-19-23(15-11-7-3)34-30(27)29(25)33-21/h17-20H,5-16H2,1-4H3/b26-25-,28-27-,30-29-,32-31-
InChIKeyFALQAYDFHSRNQW-DODRUYKESA-N
MW552.94 g/mol
LogP10.76
Rot. Bonds12

About (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene

(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene (PubChem CID 11731349) has the molecular formula C32H40S4 and a molecular weight of 552.94 g/mol. Its IUPAC name is (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene.

Molecular Properties

Compound Name(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene
PubChem CID11731349
Molecular FormulaC32H40S4
Molecular Weight552.94 g/mol
Exact Mass552.20
IUPAC Name(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene
SMILESCCCCc1cc2/c(s1)=c1/sc(CCCC)c/c1=c1\cc(CCCC)s\c1=c1/sc(CCCC)c/c1=2
InChIInChI=1S/C32H40S4/c1-5-9-13-21-17-25-26-18-22(14-10-6-2)35-31(26)32-28(20-24(36-32)16-12-8-4)27-19-23(15-11-7-3)34-30(27)29(25)33-21/h17-20H,5-16H2,1-4H3/b26-25-,28-27-,30-29-,32-31-
InChIKeyFALQAYDFHSRNQW-DODRUYKESA-N
XLogP10.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene with MolForge

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Related Compounds

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4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
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2,5-diheptylthiophene
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7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
6,15-dibutyl-7,14-dithiatetracyclo[18.4.0.04,8.013,17]tetracosa-1(24),4(8),5,13(17),15,20,22-heptaen-2,9,11,18-tetrayne
CID 102411537

Frequently Asked Questions

What is the IUPAC name of (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene?
The IUPAC name of (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene (CID 11731349) is (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene.
What is the SMILES notation for (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene?
The canonical SMILES for (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene is CCCCc1cc2/c(s1)=c1/sc(CCCC)c/c1=c1\cc(CCCC)s\c1=c1/sc(CCCC)c/c1=2.
What is the InChIKey of (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene?
The InChIKey is FALQAYDFHSRNQW-DODRUYKESA-N. The full InChI is InChI=1S/C32H40S4/c1-5-9-13-21-17-25-26-18-22(14-10-6-2)35-31(26)32-28(20-24(36-32)16-12-8-4)27-19-23(15-11-7-3)34-30(27)29(25)33-21/h17-20H,5-16H2,1-4H3/b26-25-,28-27-,30-29-,32-31-.
What are the key properties of (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene?
(1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene has a molecular weight of 552.94 g/mol, XLogP of 10.76, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z,11Z,16Z)-4,9,14,19-tetrabutyl-3,10,13,20-tetrathiapentacyclo[15.3.0.02,6.07,11.012,16]icosa-1,4,6,8,11,14,16,18-octaene is sourced from PubChem (CID 11731349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).