6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole

C60H36N4 — CID 137458290

IUPAC6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole
SMILESc1cnc(-n2c3ccccc3c3c4ccccc4n(-c4ccc5c6ccccc6c6cc7c8ccccc8c8ccccc8c8ccccc8c7cc6c6ccccc6c5c4)c32)nc1
InChIInChI=1S/C60H36N4/c1-2-17-39-38(16-1)40-18-3-6-21-43(40)52-35-54-45-23-8-5-20-42(45)48-31-30-37(34-51(48)46-24-9-10-25-47(46)55(54)36-53(52)44-22-7-4-19-41(39)44)63-56-28-13-11-26-49(56)58-50-27-12-14-29-57(50)64(59(58)63)60-61-32-15-33-62-60/h1-36H/b40-38-,41-39-,48-42-,51-46-,52-43-,53-44-,54-45-,55-47-
InChIKeyJLOTVNXARUOOCF-ODFUCJGFSA-N
MW812.98 g/mol
LogP15.87
Rot. Bonds2

About 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole

6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole (PubChem CID 137458290) has the molecular formula C60H36N4 and a molecular weight of 812.98 g/mol. Its IUPAC name is 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole.

Molecular Properties

Compound Name6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole
PubChem CID137458290
Molecular FormulaC60H36N4
Molecular Weight812.98 g/mol
Exact Mass812.29
IUPAC Name6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole
SMILESc1cnc(-n2c3ccccc3c3c4ccccc4n(-c4ccc5c6ccccc6c6cc7c8ccccc8c8ccccc8c8ccccc8c7cc6c6ccccc6c5c4)c32)nc1
InChIInChI=1S/C60H36N4/c1-2-17-39-38(16-1)40-18-3-6-21-43(40)52-35-54-45-23-8-5-20-42(45)48-31-30-37(34-51(48)46-24-9-10-25-47(46)55(54)36-53(52)44-22-7-4-19-41(39)44)63-56-28-13-11-26-49(56)58-50-27-12-14-29-57(50)64(59(58)63)60-61-32-15-33-62-60/h1-36H/b40-38-,41-39-,48-42-,51-46-,52-43-,53-44-,54-45-,55-47-
InChIKeyJLOTVNXARUOOCF-ODFUCJGFSA-N
XLogP15.87
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole with MolForge

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Related Compounds

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CID 166009487
6-phenyl-5-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)indolo[2,3-b]indole
CID 146631702
9-phenyl-14-pyrimidin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58038360
14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 138639783
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
3-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487712
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
9-(6-carbazol-9-yl-9,10-dipyridin-2-ylanthracen-2-yl)carbazole
CID 59221065
3-[9-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487701
6-carbazol-9-ylpyrazolo[1,5-f]phenanthridine
CID 59358302
9-(27-carbazol-9-yl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl)carbazole
CID 90347227

Frequently Asked Questions

What is the IUPAC name of 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole?
The IUPAC name of 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole (CID 137458290) is 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole.
What is the SMILES notation for 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole?
The canonical SMILES for 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole is c1cnc(-n2c3ccccc3c3c4ccccc4n(-c4ccc5c6ccccc6c6cc7c8ccccc8c8ccccc8c8ccccc8c7cc6c6ccccc6c5c4)c32)nc1.
What is the InChIKey of 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole?
The InChIKey is JLOTVNXARUOOCF-ODFUCJGFSA-N. The full InChI is InChI=1S/C60H36N4/c1-2-17-39-38(16-1)40-18-3-6-21-43(40)52-35-54-45-23-8-5-20-42(45)48-31-30-37(34-51(48)46-24-9-10-25-47(46)55(54)36-53(52)44-22-7-4-19-41(39)44)63-56-28-13-11-26-49(56)58-50-27-12-14-29-57(50)64(59(58)63)60-61-32-15-33-62-60/h1-36H/b40-38-,41-39-,48-42-,51-46-,52-43-,53-44-,54-45-,55-47-.
What are the key properties of 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole?
6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole has a molecular weight of 812.98 g/mol, XLogP of 15.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole is sourced from PubChem (CID 137458290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).