10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile

C51H29N7OS — CID 146654422

IUPAC10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile
SMILESN#Cc1ccc2c(c1)Sc1cc(C#N)ccc1N2c1cccc2c1Oc1ccccc1Cc1cc(-n3c4ccccc4c4cc(C#N)ccc43)cnc1-c1ncccc1C2
InChIInChI=1S/C51H29N7OS/c52-27-31-14-17-42-40(21-31)39-10-2-3-11-41(39)57(42)38-26-37-24-34-7-1-4-13-46(34)59-51-36(25-35-9-6-20-55-49(35)50(37)56-30-38)8-5-12-45(51)58-43-18-15-32(28-53)22-47(43)60-48-23-33(29-54)16-19-44(48)58/h1-23,26,30H,24-25H2
InChIKeyDGGJEADZTMEBKI-UHFFFAOYSA-N
MW787.91 g/mol
LogP12.08
Rot. Bonds2

About 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile

10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile (PubChem CID 146654422) has the molecular formula C51H29N7OS and a molecular weight of 787.91 g/mol. Its IUPAC name is 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile.

Molecular Properties

Compound Name10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile
PubChem CID146654422
Molecular FormulaC51H29N7OS
Molecular Weight787.91 g/mol
Exact Mass787.22
IUPAC Name10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile
SMILESN#Cc1ccc2c(c1)Sc1cc(C#N)ccc1N2c1cccc2c1Oc1ccccc1Cc1cc(-n3c4ccccc4c4cc(C#N)ccc43)cnc1-c1ncccc1C2
InChIInChI=1S/C51H29N7OS/c52-27-31-14-17-42-40(21-31)39-10-2-3-11-41(39)57(42)38-26-37-24-34-7-1-4-13-46(34)59-51-36(25-35-9-6-20-55-49(35)50(37)56-30-38)8-5-12-45(51)58-43-18-15-32(28-53)22-47(43)60-48-23-33(29-54)16-19-44(48)58/h1-23,26,30H,24-25H2
InChIKeyDGGJEADZTMEBKI-UHFFFAOYSA-N
XLogP12.08
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.91
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile 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 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile?
The IUPAC name of 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile (CID 146654422) is 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile.
What is the SMILES notation for 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile?
The canonical SMILES for 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile is N#Cc1ccc2c(c1)Sc1cc(C#N)ccc1N2c1cccc2c1Oc1ccccc1Cc1cc(-n3c4ccccc4c4cc(C#N)ccc43)cnc1-c1ncccc1C2.
What is the InChIKey of 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile?
The InChIKey is DGGJEADZTMEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N7OS/c52-27-31-14-17-42-40(21-31)39-10-2-3-11-41(39)57(42)38-26-37-24-34-7-1-4-13-46(34)59-51-36(25-35-9-6-20-55-49(35)50(37)56-30-38)8-5-12-45(51)58-43-18-15-32(28-53)22-47(43)60-48-23-33(29-54)16-19-44(48)58/h1-23,26,30H,24-25H2.
What are the key properties of 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile?
10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile has a molecular weight of 787.91 g/mol, XLogP of 12.08, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[25-(3-cyanocarbazol-9-yl)-15-oxa-3,27-diazapentacyclo[21.4.0.02,7.09,14.016,21]heptacosa-1(23),2(7),3,5,9(14),10,12,16,18,20,24,26-dodecaen-13-yl]phenothiazine-3,7-dicarbonitrile is sourced from PubChem (CID 146654422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).