11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene

C26H22N2S3 — CID 134962761

IUPAC11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene
SMILESCCCn1c2ccccc2c2sc3c4sc5c6ccccc6n(CCC)c5c4sc3c21
InChIInChI=1S/C26H22N2S3/c1-3-13-27-17-11-7-5-9-15(17)21-19(27)23-25(29-21)26-24(31-23)20-22(30-26)16-10-6-8-12-18(16)28(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyKEQZWPFRVWZPLE-UHFFFAOYSA-N
MW458.68 g/mol
LogP9.21
Rot. Bonds4

About 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene

11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene (PubChem CID 134962761) has the molecular formula C26H22N2S3 and a molecular weight of 458.68 g/mol. Its IUPAC name is 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene.

Molecular Properties

Compound Name11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene
PubChem CID134962761
Molecular FormulaC26H22N2S3
Molecular Weight458.68 g/mol
Exact Mass458.09
IUPAC Name11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene
SMILESCCCn1c2ccccc2c2sc3c4sc5c6ccccc6n(CCC)c5c4sc3c21
InChIInChI=1S/C26H22N2S3/c1-3-13-27-17-11-7-5-9-15(17)21-19(27)23-25(29-21)26-24(31-23)20-22(30-26)16-10-6-8-12-18(16)28(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyKEQZWPFRVWZPLE-UHFFFAOYSA-N
XLogP9.21
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene?
The IUPAC name of 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene (CID 134962761) is 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene.
What is the SMILES notation for 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene?
The canonical SMILES for 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene is CCCn1c2ccccc2c2sc3c4sc5c6ccccc6n(CCC)c5c4sc3c21.
What is the InChIKey of 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene?
The InChIKey is KEQZWPFRVWZPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S3/c1-3-13-27-17-11-7-5-9-15(17)21-19(27)23-25(29-21)26-24(31-23)20-22(30-26)16-10-6-8-12-18(16)28(20)14-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene?
11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene has a molecular weight of 458.68 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-dipropyl-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),5,7,9,16(24),18,20,22-decaene is sourced from PubChem (CID 134962761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).