11,17-bis(4-butylphenyl)-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

C40H34N2S3 — CID 134963130

IUPAC11,17-bis(4-butylphenyl)-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
SMILESCCCCc1ccc(-n2c3ccccc3c3sc4c5sc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5sc4c32)cc1
InChIInChI=1S/C40H34N2S3/c1-3-5-11-25-17-21-27(22-18-25)41-31-15-9-7-13-29(31)35-33(41)37-39(43-35)40-38(45-37)34-36(44-40)30-14-8-10-16-32(30)42(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3
InChIKeyUNNPMSLHHXUFDP-UHFFFAOYSA-N
MW638.93 g/mol
LogP13.06
Rot. Bonds8

About 11,17-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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 134963130) has the molecular formula C40H34N2S3 and a molecular weight of 638.93 g/mol. Its IUPAC name is 11,17-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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 CID134963130
Molecular FormulaC40H34N2S3
Molecular Weight638.93 g/mol
Exact Mass638.19
IUPAC Name11,17-bis(4-butylphenyl)-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
SMILESCCCCc1ccc(-n2c3ccccc3c3sc4c5sc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5sc4c32)cc1
InChIInChI=1S/C40H34N2S3/c1-3-5-11-25-17-21-27(22-18-25)41-31-15-9-7-13-29(31)35-33(41)37-39(43-35)40-38(45-37)34-36(44-40)30-14-8-10-16-32(30)42(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3
InChIKeyUNNPMSLHHXUFDP-UHFFFAOYSA-N
XLogP13.06
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11,17-bis(4-butylphenyl)-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

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 11,17-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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 134963130) is 11,17-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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 CCCCc1ccc(-n2c3ccccc3c3sc4c5sc6c7ccccc7n(-c7ccc(CCCC)cc7)c6c5sc4c32)cc1.
What is the InChIKey of 11,17-bis(4-butylphenyl)-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 UNNPMSLHHXUFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2S3/c1-3-5-11-25-17-21-27(22-18-25)41-31-15-9-7-13-29(31)35-33(41)37-39(43-35)40-38(45-37)34-36(44-40)30-14-8-10-16-32(30)42(34)28-23-19-26(20-24-28)12-6-4-2/h7-10,13-24H,3-6,11-12H2,1-2H3.
What are the key properties of 11,17-bis(4-butylphenyl)-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-bis(4-butylphenyl)-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 638.93 g/mol, XLogP of 13.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-bis(4-butylphenyl)-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 134963130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).