5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C45H28N4S — CID 129297203

IUPAC5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc-2c13
InChIInChI=1S/C45H28N4S/c1-27-18-21-33-42(24-27)50-41-17-9-14-36-43(41)44(33)47-45(46-36)49-38-16-8-6-13-32(38)35-26-29(20-23-40(35)49)28-19-22-39-34(25-28)31-12-5-7-15-37(31)48(39)30-10-3-2-4-11-30/h2-26H,1H3
InChIKeyIYLYHAJEMWSKPU-UHFFFAOYSA-N
MW656.81 g/mol
LogP11.93
Rot. Bonds3

About 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 129297203) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID129297203
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESCc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc-2c13
InChIInChI=1S/C45H28N4S/c1-27-18-21-33-42(24-27)50-41-17-9-14-36-43(41)44(33)47-45(46-36)49-38-16-8-6-13-32(38)35-26-29(20-23-40(35)49)28-19-22-39-34(25-28)31-12-5-7-15-37(31)48(39)30-10-3-2-4-11-30/h2-26H,1H3
InChIKeyIYLYHAJEMWSKPU-UHFFFAOYSA-N
XLogP11.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 129297203) is 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[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 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is Cc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)nc-2c13.
What is the InChIKey of 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is IYLYHAJEMWSKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-27-18-21-33-42(24-27)50-41-17-9-14-36-43(41)44(33)47-45(46-36)49-38-16-8-6-13-32(38)35-26-29(20-23-40(35)49)28-19-22-39-34(25-28)31-12-5-7-15-37(31)48(39)30-10-3-2-4-11-30/h2-26H,1H3.
What are the key properties of 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[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 656.81 g/mol, XLogP of 11.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-15-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-thia-14,16-diazatetracyclo[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 129297203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).