12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene

C91H50N2S5 — CID 139459665

IUPAC12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)Sc1cc3c(cc1N2c1ccc2c(-c4ccc5sc6ccccc6c5c4)c4cc(N5c6ccccc6Sc6cc7c(cc65)sc5cc6cc8ccccc8cc6cc57)ccc4c(-c4ccc5sc6ccccc6c5c4)c2c1)Cc1cc2cc4ccccc4cc2cc1-3
InChIInChI=1S/C91H50N2S5/c1-2-14-51-34-57-41-68-60(37-56(57)33-50(51)13-1)38-61-43-78-88(47-69(61)68)96-84-23-11-7-19-76(84)92(78)62-27-29-66-74(45-62)90(54-25-31-82-70(39-54)64-17-5-9-21-80(64)94-82)67-30-28-63(46-75(67)91(66)55-26-32-83-71(40-55)65-18-6-10-22-81(65)95-83)93-77-20-8-12-24-85(77)97-89-48-73-72-42-58-35-52-15-3-4-16-53(52)36-59(58)44-86(72)98-87(73)49-79(89)93/h1-37,39-49H,38H2
InChIKeyRJVBCLORMJGUPS-UHFFFAOYSA-N
MW1331.75 g/mol
LogP28.48
Rot. Bonds4

About 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene

12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene (PubChem CID 139459665) has the molecular formula C91H50N2S5 and a molecular weight of 1331.75 g/mol. Its IUPAC name is 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
PubChem CID139459665
Molecular FormulaC91H50N2S5
Molecular Weight1331.75 g/mol
Exact Mass1330.26
IUPAC Name12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene
SMILESc1ccc2c(c1)Sc1cc3c(cc1N2c1ccc2c(-c4ccc5sc6ccccc6c5c4)c4cc(N5c6ccccc6Sc6cc7c(cc65)sc5cc6cc8ccccc8cc6cc57)ccc4c(-c4ccc5sc6ccccc6c5c4)c2c1)Cc1cc2cc4ccccc4cc2cc1-3
InChIInChI=1S/C91H50N2S5/c1-2-14-51-34-57-41-68-60(37-56(57)33-50(51)13-1)38-61-43-78-88(47-69(61)68)96-84-23-11-7-19-76(84)92(78)62-27-29-66-74(45-62)90(54-25-31-82-70(39-54)64-17-5-9-21-80(64)94-82)67-30-28-63(46-75(67)91(66)55-26-32-83-71(40-55)65-18-6-10-22-81(65)95-83)93-77-20-8-12-24-85(77)97-89-48-73-72-42-58-35-52-15-3-4-16-53(52)36-59(58)44-86(72)98-87(73)49-79(89)93/h1-37,39-49H,38H2
InChIKeyRJVBCLORMJGUPS-UHFFFAOYSA-N
XLogP28.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.75
LogP ≤ 528.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

14-(6-phenothiazin-10-yl-9,10-diphenylanthracen-2-yl)-10,21-dithia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene;14-[6-phenothiazin-10-yl-3,8-di(propan-2-yl)pyren-1-yl]-10,21-dithia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 160709707
10-[9-(4-naphthalen-1-ylphenyl)-6-phenothiazin-10-yl-10-phenylanthracen-2-yl]phenothiazine
CID 59220211
10-[9-(4-methylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220855
10-(27-thiaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.021,26]nonacosa-1(29),2(11),3,5,7,9,12,14,16,18,20(28),21(26),22,24-tetradecaen-23-yl)phenothiazine
CID 146511399
10-[9-(3,4-dimethylphenyl)-10-naphthalen-1-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220925
9-(6-carbazol-9-yl-9-dibenzothiophen-2-yl-10-naphthalen-2-ylanthracen-2-yl)carbazole
CID 59220859
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
10-[7-(9H-acridin-10-yl)-10-naphthalen-2-yl-9-phenylanthracen-2-yl]-9H-acridine
CID 59220201
10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
6-(10-naphthalen-2-ylanthracen-9-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 122427429
2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59220641

Frequently Asked Questions

What is the IUPAC name of 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The IUPAC name of 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene (CID 139459665) is 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene is c1ccc2c(c1)Sc1cc3c(cc1N2c1ccc2c(-c4ccc5sc6ccccc6c5c4)c4cc(N5c6ccccc6Sc6cc7c(cc65)sc5cc6cc8ccccc8cc6cc57)ccc4c(-c4ccc5sc6ccccc6c5c4)c2c1)Cc1cc2cc4ccccc4cc2cc1-3.
What is the InChIKey of 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
The InChIKey is RJVBCLORMJGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H50N2S5/c1-2-14-51-34-57-41-68-60(37-56(57)33-50(51)13-1)38-61-43-78-88(47-69(61)68)96-84-23-11-7-19-76(84)92(78)62-27-29-66-74(45-62)90(54-25-31-82-70(39-54)64-17-5-9-21-80(64)94-82)67-30-28-63(46-75(67)91(66)55-26-32-83-71(40-55)65-18-6-10-22-81(65)95-83)93-77-20-8-12-24-85(77)97-89-48-73-72-42-58-35-52-15-3-4-16-53(52)36-59(58)44-86(72)98-87(73)49-79(89)93/h1-37,39-49H,38H2.
What are the key properties of 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene?
12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene has a molecular weight of 1331.75 g/mol, XLogP of 28.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9,10-di(dibenzothiophen-2-yl)-6-(5-thia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaen-12-yl)anthracen-2-yl]-5,16-dithia-12-azaheptacyclo[15.12.0.02,15.04,13.06,11.019,28.021,26]nonacosa-1(29),2,4(13),6,8,10,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 139459665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).