9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C38H56N2S2 — CID 123990430

IUPAC9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCCCCCn1c2cc3c4sccc4n(CCCCCCCCCCCC)c3cc2c2sccc21
InChIInChI=1S/C38H56N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-39-33-23-27-41-37(33)31-30-36-32(29-35(31)39)38-34(24-28-42-38)40(36)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3
InChIKeyGBWMFOMSSJVROW-UHFFFAOYSA-N
MW605.01 g/mol
LogP13.87
Rot. Bonds22

About 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 123990430) has the molecular formula C38H56N2S2 and a molecular weight of 605.01 g/mol. Its IUPAC name is 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID123990430
Molecular FormulaC38H56N2S2
Molecular Weight605.01 g/mol
Exact Mass604.39
IUPAC Name9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCCCCCn1c2cc3c4sccc4n(CCCCCCCCCCCC)c3cc2c2sccc21
InChIInChI=1S/C38H56N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-39-33-23-27-41-37(33)31-30-36-32(29-35(31)39)38-34(24-28-42-38)40(36)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3
InChIKeyGBWMFOMSSJVROW-UHFFFAOYSA-N
XLogP13.87
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene 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

N,N-dimethyl-2-(1-thiophen-3-ylindol-6-yl)ethanamine
CID 9816890
11,17-Didodecyl-8,20-bis(trifluoromethyl)-3,14,25-trithia-11,17-diazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5(10),6,8,16(24),18(23),19,21-decaene
CID 134962763
3,19-Dimethyl-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 59941581
4-(2-ethylhexyl)-4H-dithieno[3,2-b:2',3'-d]pyrrole
CID 68210177
9,18-Dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 71528054
9-(Heptadecan-9-yl)-2,7-di(thiophen-2-yl)-9h-carbazole
CID 101781928
4-(2-Ethylhexyl)-2-(tributylstannyl)-4h-dithieno[3,2-b:2',3'-d]pyrrole
CID 166175326
4-(Trifluoromethyl)-11-thia-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2(7),3,5,8,10(14),12-hexaene
CID 102026271
7-(5,9-Diethyltridecan-7-yl)-4-methyl-10-[5-[5-[2,3,5,6-tetrafluoro-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 57857245
12,24-Bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88907597
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203
6-N,15-N-bis(4-fluorophenyl)-6-N,15-N,9,18-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135737

Frequently Asked Questions

What is the IUPAC name of 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 123990430) is 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCCCCCn1c2cc3c4sccc4n(CCCCCCCCCCCC)c3cc2c2sccc21.
What is the InChIKey of 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is GBWMFOMSSJVROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2S2/c1-3-5-7-9-11-13-15-17-19-21-25-39-33-23-27-41-37(33)31-30-36-32(29-35(31)39)38-34(24-28-42-38)40(36)26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26H2,1-2H3.
What are the key properties of 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 605.01 g/mol, XLogP of 13.87, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-didodecyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 123990430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).