15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide

C30H24N2O2S2 — CID 146021203

IUPAC15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide
SMILESCN1c2ccccc2C2c3c(n(-c4ccccc4)c4ccccc34)SC(c3ccccc3)C2S1(=O)=O
InChIInChI=1S/C30H24N2O2S2/c1-31-24-18-10-8-16-22(24)26-27-23-17-9-11-19-25(23)32(21-14-6-3-7-15-21)30(27)35-28(29(26)36(31,33)34)20-12-4-2-5-13-20/h2-19,26,28-29H,1H3
InChIKeyMQFPNVDNUTYUTJ-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.76
Rot. Bonds2

About 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide

15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide (PubChem CID 146021203) has the molecular formula C30H24N2O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide.

Molecular Properties

Compound Name15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide
PubChem CID146021203
Molecular FormulaC30H24N2O2S2
Molecular Weight508.67 g/mol
Exact Mass508.13
IUPAC Name15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide
SMILESCN1c2ccccc2C2c3c(n(-c4ccccc4)c4ccccc34)SC(c3ccccc3)C2S1(=O)=O
InChIInChI=1S/C30H24N2O2S2/c1-31-24-18-10-8-16-22(24)26-27-23-17-9-11-19-25(23)32(21-14-6-3-7-15-21)30(27)35-28(29(26)36(31,33)34)20-12-4-2-5-13-20/h2-19,26,28-29H,1H3
InChIKeyMQFPNVDNUTYUTJ-UHFFFAOYSA-N
XLogP6.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide with MolForge

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CID 146580601
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Frequently Asked Questions

What is the IUPAC name of 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide?
The IUPAC name of 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide (CID 146021203) is 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide.
What is the SMILES notation for 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide?
The canonical SMILES for 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide is CN1c2ccccc2C2c3c(n(-c4ccccc4)c4ccccc34)SC(c3ccccc3)C2S1(=O)=O.
What is the InChIKey of 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide?
The InChIKey is MQFPNVDNUTYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2S2/c1-31-24-18-10-8-16-22(24)26-27-23-17-9-11-19-25(23)32(21-14-6-3-7-15-21)30(27)35-28(29(26)36(31,33)34)20-12-4-2-5-13-20/h2-19,26,28-29H,1H3.
What are the key properties of 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide?
15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide has a molecular weight of 508.67 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-9,12-diphenyl-11,14λ6-dithia-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-2(10),3,5,7,16,18,20-heptaene 14,14-dioxide is sourced from PubChem (CID 146021203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).