9,18-dipentyl-6,15-di(propan-2-yl)-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

C30H40N2S2 — CID 176857688

IUPAC9,18-dipentyl-6,15-di(propan-2-yl)-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
SMILESCCCCCn1c2cc3c4sc(C(C)C)cc4n(CCCCC)c3cc2c2sc(C(C)C)cc21
InChIInChI=1S/C30H40N2S2/c1-7-9-11-13-31-23-15-22-24(16-21(23)29-25(31)17-27(33-29)19(3)4)32(14-12-10-8-2)26-18-28(20(5)6)34-30(22)26/h15-20H,7-14H2,1-6H3
InChIKeyTXMWWWIWWHJDCI-UHFFFAOYSA-N
MW492.80 g/mol
LogP10.65
Rot. Bonds10

About 9,18-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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 176857688) has the molecular formula C30H40N2S2 and a molecular weight of 492.80 g/mol. Its IUPAC name is 9,18-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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 CID176857688
Molecular FormulaC30H40N2S2
Molecular Weight492.80 g/mol
Exact Mass492.26
IUPAC Name9,18-dipentyl-6,15-di(propan-2-yl)-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
SMILESCCCCCn1c2cc3c4sc(C(C)C)cc4n(CCCCC)c3cc2c2sc(C(C)C)cc21
InChIInChI=1S/C30H40N2S2/c1-7-9-11-13-31-23-15-22-24(16-21(23)29-25(31)17-27(33-29)19(3)4)32(14-12-10-8-2)26-18-28(20(5)6)34-30(22)26/h15-20H,7-14H2,1-6H3
InChIKeyTXMWWWIWWHJDCI-UHFFFAOYSA-N
XLogP10.65
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,18-dipentyl-6,15-di(propan-2-yl)-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

Frequently Asked Questions

What is the IUPAC name of 9,18-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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 176857688) is 9,18-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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 CCCCCn1c2cc3c4sc(C(C)C)cc4n(CCCCC)c3cc2c2sc(C(C)C)cc21.
What is the InChIKey of 9,18-dipentyl-6,15-di(propan-2-yl)-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 TXMWWWIWWHJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2S2/c1-7-9-11-13-31-23-15-22-24(16-21(23)29-25(31)17-27(33-29)19(3)4)32(14-12-10-8-2)26-18-28(20(5)6)34-30(22)26/h15-20H,7-14H2,1-6H3.
What are the key properties of 9,18-dipentyl-6,15-di(propan-2-yl)-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-dipentyl-6,15-di(propan-2-yl)-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 492.80 g/mol, XLogP of 10.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dipentyl-6,15-di(propan-2-yl)-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 176857688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).