4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C71H42N6OS — CID 146655609

IUPAC4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESc1ccc2c(c1)Sc1ccccc1N2c1cccc2c1Oc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C71H42N6OS/c1-7-27-55-45(19-1)46-20-2-8-28-56(46)74(55)43-39-53-67(72-41-43)68-54(40-44(42-73-68)75-57-29-9-3-21-47(57)48-22-4-10-30-58(48)75)71(53)51-25-17-35-63(76-59-31-11-5-23-49(59)50-24-6-12-32-60(50)76)69(51)78-70-52(71)26-18-36-64(70)77-61-33-13-15-37-65(61)79-66-38-16-14-34-62(66)77/h1-42H
InChIKeyZMTBMACJHKZPNO-UHFFFAOYSA-N
MW1027.23 g/mol
LogP18.17
Rot. Bonds4

About 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (PubChem CID 146655609) has the molecular formula C71H42N6OS and a molecular weight of 1027.23 g/mol. Its IUPAC name is 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

Molecular Properties

Compound Name4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
PubChem CID146655609
Molecular FormulaC71H42N6OS
Molecular Weight1027.23 g/mol
Exact Mass1026.31
IUPAC Name4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
SMILESc1ccc2c(c1)Sc1ccccc1N2c1cccc2c1Oc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C71H42N6OS/c1-7-27-55-45(19-1)46-20-2-8-28-56(46)74(55)43-39-53-67(72-41-43)68-54(40-44(42-73-68)75-57-29-9-3-21-47(57)48-22-4-10-30-58(48)75)71(53)51-25-17-35-63(76-59-31-11-5-23-49(59)50-24-6-12-32-60(50)76)69(51)78-70-52(71)26-18-36-64(70)77-61-33-13-15-37-65(61)79-66-38-16-14-34-62(66)77/h1-42H
InChIKeyZMTBMACJHKZPNO-UHFFFAOYSA-N
XLogP18.17
TPSA53.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.23
LogP ≤ 518.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The IUPAC name of 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 146655609) is 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].
What is the SMILES notation for 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The canonical SMILES for 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is c1ccc2c(c1)Sc1ccccc1N2c1cccc2c1Oc1c(-n3c4ccccc4c4ccccc43)cccc1C21c2cc(-n3c4ccccc4c4ccccc43)cnc2-c2ncc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
The InChIKey is ZMTBMACJHKZPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H42N6OS/c1-7-27-55-45(19-1)46-20-2-8-28-56(46)74(55)43-39-53-67(72-41-43)68-54(40-44(42-73-68)75-57-29-9-3-21-47(57)48-22-4-10-30-58(48)75)71(53)51-25-17-35-63(76-59-31-11-5-23-49(59)50-24-6-12-32-60(50)76)69(51)78-70-52(71)26-18-36-64(70)77-61-33-13-15-37-65(61)79-66-38-16-14-34-62(66)77/h1-42H.
What are the key properties of 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?
4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] has a molecular weight of 1027.23 g/mol, XLogP of 18.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5,11-tri(carbazol-9-yl)-5'-phenothiazin-10-ylspiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is sourced from PubChem (CID 146655609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).