8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C75H46N17O2+ — CID 123838240

IUPAC8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2cnc(-c3ccc4c(c3)c3cc(-c5cc(-n6c7ccc(-c8ccoc8-c8ncn(-c9ccccc9)n8)cc7c7cc(-c8ccoc8-[n+]8ncn(-c9ccccc9)n8)ccc76)cc(-n6c7ncncc7c7cncnc76)c5)ccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C75H46N17O2/c1-5-13-52(14-6-1)86-44-80-71(83-86)50-24-28-67-63(38-50)60-35-47(21-25-66(60)89(67)55-19-11-4-12-20-55)51-33-56(39-57(34-51)91-73-64(40-76-42-78-73)65-41-77-43-79-74(65)91)90-68-26-22-48(58-29-31-93-70(58)72-81-45-87(84-72)53-15-7-2-8-16-53)36-61(68)62-37-49(23-27-69(62)90)59-30-32-94-75(59)92-82-46-88(85-92)54-17-9-3-10-18-54/h1-46H/q+1
InChIKeyKRTHRRMKCABTRU-UHFFFAOYSA-N
MW1217.31 g/mol
LogP15.10
Rot. Bonds12

About 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 123838240) has the molecular formula C75H46N17O2+ and a molecular weight of 1217.31 g/mol. Its IUPAC name is 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID123838240
Molecular FormulaC75H46N17O2+
Molecular Weight1217.31 g/mol
Exact Mass1216.40
IUPAC Name8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2cnc(-c3ccc4c(c3)c3cc(-c5cc(-n6c7ccc(-c8ccoc8-c8ncn(-c9ccccc9)n8)cc7c7cc(-c8ccoc8-[n+]8ncn(-c9ccccc9)n8)ccc76)cc(-n6c7ncncc7c7cncnc76)c5)ccc3n4-c3ccccc3)n2)cc1
InChIInChI=1S/C75H46N17O2/c1-5-13-52(14-6-1)86-44-80-71(83-86)50-24-28-67-63(38-50)60-35-47(21-25-66(60)89(67)55-19-11-4-12-20-55)51-33-56(39-57(34-51)91-73-64(40-76-42-78-73)65-41-77-43-79-74(65)91)90-68-26-22-48(58-29-31-93-70(58)72-81-45-87(84-72)53-15-7-2-8-16-53)36-61(68)62-37-49(23-27-69(62)90)59-30-32-94-75(59)92-82-46-88(85-92)54-17-9-3-10-18-54/h1-46H/q+1
InChIKeyKRTHRRMKCABTRU-UHFFFAOYSA-N
XLogP15.10
TPSA188.64 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.31
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Related Compounds

[6-[2-[7-Amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]quinolin-2-yl]-morpholin-4-ylmethanone
CID 44568401
8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(8-fluoroquinolin-6-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(1H-isoindol-5-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(5-methylfuran-2-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;8-(2-methyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-phenyl-8-[7-(trifluoromethyl)-1H-isoindol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 159854684
tert-butyl 4-(6-amino-4-(2-furyl)-1H-pyrazolo[3,4-d]pyrimidine-1-ylmethyl)indole-1-carboxylate
CID 22015518
3-[8-[6,9-Bis(5-pyridin-2-ylfuran-2-yl)pyrido[2,3-b]indol-3-yl]dibenzofuran-2-yl]-6,9-bis(5-pyridin-2-ylfuran-2-yl)pyrido[2,3-b]indole
CID 57958229
8-[2-(1,5-Dimethylpyrrol-2-yl)phenyl]-4-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-12-[8-[8-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrido[3,2-b]indol-5-yl]dibenzofuran-2-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57958306
8-[3-[3,6-Bis[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]-5-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 57958359
3-[(4-Aminophenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine;tert-butyl 5-[[5-amino-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]indole-1-carboxylate
CID 68891279
2-[3-[2-[9-[3-(4,5-Dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole
CID 89096793
3-[8-[6,9-Bis(5-pyridin-2-ylfuran-2-yl)carbazol-3-yl]dibenzofuran-2-yl]-6,9-bis(5-pyridin-2-ylfuran-2-yl)pyrido[2,3-b]indole
CID 89308824
3-[4-[3-[9-(2,6-Diphenylpyrimidin-4-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 117747444
3-[4-[3-[9-(2,6-Diphenylpyrimidin-4-yl)carbazol-2-yl]carbazol-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 117747708
3-[4-[2-[9-(2,6-Diphenylpyrimidin-4-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 117748018

Frequently Asked Questions

What is the IUPAC name of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 123838240) is 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2cnc(-c3ccc4c(c3)c3cc(-c5cc(-n6c7ccc(-c8ccoc8-c8ncn(-c9ccccc9)n8)cc7c7cc(-c8ccoc8-[n+]8ncn(-c9ccccc9)n8)ccc76)cc(-n6c7ncncc7c7cncnc76)c5)ccc3n4-c3ccccc3)n2)cc1.
What is the InChIKey of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is KRTHRRMKCABTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H46N17O2/c1-5-13-52(14-6-1)86-44-80-71(83-86)50-24-28-67-63(38-50)60-35-47(21-25-66(60)89(67)55-19-11-4-12-20-55)51-33-56(39-57(34-51)91-73-64(40-76-42-78-73)65-41-77-43-79-74(65)91)90-68-26-22-48(58-29-31-93-70(58)72-81-45-87(84-72)53-15-7-2-8-16-53)36-61(68)62-37-49(23-27-69(62)90)59-30-32-94-75(59)92-82-46-88(85-92)54-17-9-3-10-18-54/h1-46H/q+1.
What are the key properties of 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1217.31 g/mol, XLogP of 15.10, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[9-phenyl-6-(1-phenyl-1,2,4-triazol-3-yl)carbazol-3-yl]-5-[3-[2-(4-phenyltetrazol-2-ium-2-yl)furan-3-yl]-6-[2-(1-phenyl-1,2,4-triazol-3-yl)furan-3-yl]carbazol-9-yl]phenyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 123838240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).