6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene

C46H30N6O2S — CID 59221850

IUPAC6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene
SMILESO=S(=O)(c1cc2c3c(c1)c(-c1ccccc1)cn3C1C2C=NN1c1ccccc1)c1cc2c(-c3ccccc3)cn3c2c(c1)c1cnn(-c2ccccc2)c13
InChIInChI=1S/C46H30N6O2S/c53-55(54,33-21-35-39-25-47-51(31-17-9-3-10-18-31)45(39)49-27-41(37(23-33)43(35)49)29-13-5-1-6-14-29)34-22-36-40-26-48-52(32-19-11-4-12-20-32)46(40)50-28-42(38(24-34)44(36)50)30-15-7-2-8-16-30/h1-28,39,45H
InChIKeyVTHOUYWKSGYFST-UHFFFAOYSA-N
MW730.85 g/mol
LogP10.09
Rot. Bonds6

About 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene

6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene (PubChem CID 59221850) has the molecular formula C46H30N6O2S and a molecular weight of 730.85 g/mol. Its IUPAC name is 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene.

Molecular Properties

Compound Name6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene
PubChem CID59221850
Molecular FormulaC46H30N6O2S
Molecular Weight730.85 g/mol
Exact Mass730.22
IUPAC Name6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene
SMILESO=S(=O)(c1cc2c3c(c1)c(-c1ccccc1)cn3C1C2C=NN1c1ccccc1)c1cc2c(-c3ccccc3)cn3c2c(c1)c1cnn(-c2ccccc2)c13
InChIInChI=1S/C46H30N6O2S/c53-55(54,33-21-35-39-25-47-51(31-17-9-3-10-18-31)45(39)49-27-41(37(23-33)43(35)49)29-13-5-1-6-14-29)34-22-36-40-26-48-52(32-19-11-4-12-20-32)46(40)50-28-42(38(24-34)44(36)50)30-15-7-2-8-16-30/h1-28,39,45H
InChIKeyVTHOUYWKSGYFST-UHFFFAOYSA-N
XLogP10.09
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.85
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene?
The IUPAC name of 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene (CID 59221850) is 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene.
What is the SMILES notation for 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene?
The canonical SMILES for 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene is O=S(=O)(c1cc2c3c(c1)c(-c1ccccc1)cn3C1C2C=NN1c1ccccc1)c1cc2c(-c3ccccc3)cn3c2c(c1)c1cnn(-c2ccccc2)c13.
What is the InChIKey of 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene?
The InChIKey is VTHOUYWKSGYFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O2S/c53-55(54,33-21-35-39-25-47-51(31-17-9-3-10-18-31)45(39)49-27-41(37(23-33)43(35)49)29-13-5-1-6-14-29)34-22-36-40-26-48-52(32-19-11-4-12-20-32)46(40)50-28-42(38(24-34)44(36)50)30-15-7-2-8-16-30/h1-28,39,45H.
What are the key properties of 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene?
6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene has a molecular weight of 730.85 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4(14),5,7,10-pentaen-6-yl)sulfonyl]-3,12-diphenyl-1,11,12-triazatetracyclo[6.5.1.04,14.09,13]tetradeca-2,4,6,8(14),9(13),10-hexaene is sourced from PubChem (CID 59221850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).