6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one

C48H26N8O2 — CID 148613391

IUPAC6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one
SMILESO=C1c2cncnc2-c2nccc3c2c1nc1ccc(-c2ccc4c(c2)c2c5ccccc5ccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)[n+]2[O-])cc13
InChIInChI=1S/C48H26N8O2/c57-45-36-25-49-26-51-42(36)43-41-33(21-22-50-43)34-23-30(15-18-37(34)52-44(41)45)31-17-19-38-35(24-31)40-32-14-8-7-9-27(32)16-20-39(40)55(38)48-54-46(28-10-3-1-4-11-28)53-47(56(48)58)29-12-5-2-6-13-29/h1-26H
InChIKeyNEUWYHWSSJNBRE-UHFFFAOYSA-N
MW746.79 g/mol
LogP9.46
Rot. Bonds4

About 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one

6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one (PubChem CID 148613391) has the molecular formula C48H26N8O2 and a molecular weight of 746.79 g/mol. Its IUPAC name is 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one.

Molecular Properties

Compound Name6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one
PubChem CID148613391
Molecular FormulaC48H26N8O2
Molecular Weight746.79 g/mol
Exact Mass746.22
IUPAC Name6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one
SMILESO=C1c2cncnc2-c2nccc3c2c1nc1ccc(-c2ccc4c(c2)c2c5ccccc5ccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)[n+]2[O-])cc13
InChIInChI=1S/C48H26N8O2/c57-45-36-25-49-26-51-42(36)43-41-33(21-22-50-43)34-23-30(15-18-37(34)52-44(41)45)31-17-19-38-35(24-31)40-32-14-8-7-9-27(32)16-20-39(40)55(38)48-54-46(28-10-3-1-4-11-28)53-47(56(48)58)29-12-5-2-6-13-29/h1-26H
InChIKeyNEUWYHWSSJNBRE-UHFFFAOYSA-N
XLogP9.46
TPSA126.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.79
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one with MolForge

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Related Compounds

6-(3-phenylphenyl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 134604690
5-(3-phenylcarbazol-9-yl)-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14(19),15,17-decaen-20-one
CID 147718038
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[c]carbazole
CID 118133204
7-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10-phenylbenzo[c]carbazole
CID 118133197
10-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-7-phenylbenzo[c]carbazole
CID 58511518
9-(3,5-diphenylphenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzo[c]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-5,9-diphenylbenzo[c]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-10-phenylbenzo[c]carbazole
CID 158118330
10-phenyl-7-[4-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[c]carbazole
CID 167031903
12-[4-[6-phenyl-4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 139361461
7-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-7-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326269
2,12,17-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
CID 122207278
7-(2,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10,12,14-octaen-13-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326532
7-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)-10-(9-phenylcarbazol-3-yl)benzo[c]carbazole
CID 130326402

Frequently Asked Questions

What is the IUPAC name of 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one?
The IUPAC name of 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one (CID 148613391) is 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one.
What is the SMILES notation for 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one?
The canonical SMILES for 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one is O=C1c2cncnc2-c2nccc3c2c1nc1ccc(-c2ccc4c(c2)c2c5ccccc5ccc2n4-c2nc(-c4ccccc4)nc(-c4ccccc4)[n+]2[O-])cc13.
What is the InChIKey of 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one?
The InChIKey is NEUWYHWSSJNBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N8O2/c57-45-36-25-49-26-51-42(36)43-41-33(21-22-50-43)34-23-30(15-18-37(34)52-44(41)45)31-17-19-38-35(24-31)40-32-14-8-7-9-27(32)16-20-39(40)55(38)48-54-46(28-10-3-1-4-11-28)53-47(56(48)58)29-12-5-2-6-13-29/h1-26H.
What are the key properties of 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one?
6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one has a molecular weight of 746.79 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(1-oxido-4,6-diphenyl-1,3,5-triazin-1-ium-2-yl)benzo[c]carbazol-10-yl]-2,12,15,17-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaen-20-one is sourced from PubChem (CID 148613391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).