11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

C48H33N3O2S2 — CID 165100873

IUPAC11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)ccc3n3c4ccc(N5c6ccccc6Sc6ccccc65)cc4c(=O)c(c1)c23
InChIInChI=1S/C48H33N3O2S2/c1-48(2,3)28-24-33-45-34(25-28)47(53)32-27-30(50-39-14-6-10-18-43(39)55-44-19-11-7-15-40(44)50)21-23-36(32)51(45)35-22-20-29(26-31(35)46(33)52)49-37-12-4-8-16-41(37)54-42-17-9-5-13-38(42)49/h4-27H,1-3H3
InChIKeySHZJJPWKUXLAPE-UHFFFAOYSA-N
MW747.95 g/mol
LogP12.72
Rot. Bonds2

About 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione

11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (PubChem CID 165100873) has the molecular formula C48H33N3O2S2 and a molecular weight of 747.95 g/mol. Its IUPAC name is 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.

Molecular Properties

Compound Name11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
PubChem CID165100873
Molecular FormulaC48H33N3O2S2
Molecular Weight747.95 g/mol
Exact Mass747.20
IUPAC Name11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)ccc3n3c4ccc(N5c6ccccc6Sc6ccccc65)cc4c(=O)c(c1)c23
InChIInChI=1S/C48H33N3O2S2/c1-48(2,3)28-24-33-45-34(25-28)47(53)32-27-30(50-39-14-6-10-18-43(39)55-44-19-11-7-15-40(44)50)21-23-36(32)51(45)35-22-20-29(26-31(35)46(33)52)49-37-12-4-8-16-41(37)54-42-17-9-5-13-38(42)49/h4-27H,1-3H3
InChIKeySHZJJPWKUXLAPE-UHFFFAOYSA-N
XLogP12.72
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione with MolForge

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Related Compounds

5,11,17-tris(9,9-dimethylacridin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 171599918
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione;11-tert-butyl-5-(4-carbazol-9-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 159530772
11-tert-butyl-5,17-dimethoxy-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 177480090
2-phenothiazin-10-ylxanthen-9-one
CID 130397701
19-(2,6-dimethylphenyl)-6-phenyl-13-thia-1,6-diazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione
CID 165053587
10-(2,6-ditert-butyl-10-phenothiazin-10-ylanthracen-9-yl)phenothiazine
CID 24814670
3-tert-butyl-10-phenylphenothiazine
CID 134252291
10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
5,10-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 102489233
2-[3,5-di(phenothiazin-10-yl)phenyl]isoindole-1,3-dione
CID 130395529
11-[1,8-bis[3,5-bis(4-tert-butylphenyl)phenyl]carbazol-9-yl]-5,17-ditert-butyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 170546560
11-tert-butyl-5-(4-carbazol-9-ylphenyl)-17-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-8,14-dione
CID 166956508

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The IUPAC name of 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione (CID 165100873) is 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione.
What is the SMILES notation for 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The canonical SMILES for 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is CC(C)(C)c1cc2c(=O)c3cc(N4c5ccccc5Sc5ccccc54)ccc3n3c4ccc(N5c6ccccc6Sc6ccccc65)cc4c(=O)c(c1)c23.
What is the InChIKey of 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
The InChIKey is SHZJJPWKUXLAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3O2S2/c1-48(2,3)28-24-33-45-34(25-28)47(53)32-27-30(50-39-14-6-10-18-43(39)55-44-19-11-7-15-40(44)50)21-23-36(32)51(45)35-22-20-29(26-31(35)46(33)52)49-37-12-4-8-16-41(37)54-42-17-9-5-13-38(42)49/h4-27H,1-3H3.
What are the key properties of 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione?
11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione has a molecular weight of 747.95 g/mol, XLogP of 12.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5,17-di(phenothiazin-10-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione is sourced from PubChem (CID 165100873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).