15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C40H27N5S — CID 146414089

IUPAC15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc5c6c(cccc6n4)Sc4cccnc4-5)c3cc21
InChIInChI=1S/C40H27N5S/c1-40(2)27-15-7-9-18-31(27)44(24-12-4-3-5-13-24)33-22-26-25-14-6-8-17-30(25)45(32(26)23-28(33)40)39-42-29-16-10-19-34-36(29)38(43-39)37-35(46-34)20-11-21-41-37/h3-23H,1-2H3
InChIKeyRXIMDIFTROTULP-UHFFFAOYSA-N
MW609.76 g/mol
LogP10.36
Rot. Bonds2

About 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 146414089) has the molecular formula C40H27N5S and a molecular weight of 609.76 g/mol. Its IUPAC name is 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID146414089
Molecular FormulaC40H27N5S
Molecular Weight609.76 g/mol
Exact Mass609.20
IUPAC Name15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc5c6c(cccc6n4)Sc4cccnc4-5)c3cc21
InChIInChI=1S/C40H27N5S/c1-40(2)27-15-7-9-18-31(27)44(24-12-4-3-5-13-24)33-22-26-25-14-6-8-17-30(25)45(32(26)23-28(33)40)39-42-29-16-10-19-34-36(29)38(43-39)37-35(46-34)20-11-21-41-37/h3-23H,1-2H3
InChIKeyRXIMDIFTROTULP-UHFFFAOYSA-N
XLogP10.36
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 146414089) is 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c4ccccc4n(-c4nc5c6c(cccc6n4)Sc4cccnc4-5)c3cc21.
What is the InChIKey of 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is RXIMDIFTROTULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N5S/c1-40(2)27-15-7-9-18-31(27)44(24-12-4-3-5-13-24)33-22-26-25-14-6-8-17-30(25)45(32(26)23-28(33)40)39-42-29-16-10-19-34-36(29)38(43-39)37-35(46-34)20-11-21-41-37/h3-23H,1-2H3.
What are the key properties of 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 609.76 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-8-thia-3,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 146414089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).