5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C44H48ClN8+ — CID 123495349

IUPAC5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCC(=Cn1c2c(c3cc(C[n+]4ccc(C(C)(Cl)Cn5c6c(c7cc(C)ccc75)C5CCC(C6)N5C)nc4)ccc31)C1CCC(C2)N1C)c1ccncn1
InChIInChI=1S/C44H48ClN8/c1-27-6-10-36-32(18-27)42-37-12-9-31(50(37)5)21-40(42)53(36)24-44(3,45)41-15-17-51(26-48-41)23-29-7-11-35-33(19-29)43-38-13-8-30(49(38)4)20-39(43)52(35)22-28(2)34-14-16-46-25-47-34/h6-7,10-11,14-19,22,25-26,30-31,37-38H,8-9,12-13,20-21,23-24H2,1-5H3/q+1
InChIKeyKXCXRKGBLVESEQ-UHFFFAOYSA-N
MW724.38 g/mol
LogP7.98
Rot. Bonds7

About 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 123495349) has the molecular formula C44H48ClN8+ and a molecular weight of 724.38 g/mol. Its IUPAC name is 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID123495349
Molecular FormulaC44H48ClN8+
Molecular Weight724.38 g/mol
Exact Mass723.37
IUPAC Name5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCC(=Cn1c2c(c3cc(C[n+]4ccc(C(C)(Cl)Cn5c6c(c7cc(C)ccc75)C5CCC(C6)N5C)nc4)ccc31)C1CCC(C2)N1C)c1ccncn1
InChIInChI=1S/C44H48ClN8/c1-27-6-10-36-32(18-27)42-37-12-9-31(50(37)5)21-40(42)53(36)24-44(3,45)41-15-17-51(26-48-41)23-29-7-11-35-33(19-29)43-38-13-8-30(49(38)4)20-39(43)52(35)22-28(2)34-14-16-46-25-47-34/h6-7,10-11,14-19,22,25-26,30-31,37-38H,8-9,12-13,20-21,23-24H2,1-5H3/q+1
InChIKeyKXCXRKGBLVESEQ-UHFFFAOYSA-N
XLogP7.98
TPSA58.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.38
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene with MolForge

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Related Compounds

3-(1-Methylpiperidin-4-yl)-1-pyridin-4-yl-5-pyrimidin-5-ylindole
CID 71508711
N-[3-fluoro-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
CID 68983535
N-[3-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-(1-pyridin-4-ylindol-5-yl)pyrimidin-2-amine
CID 68989432
9-(2-Fluoro-2-pyrimidin-4-ylpropyl)-5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 69937386
2-[9-[2-[2-[3,6-Bis(2-cyanophenyl)carbazol-9-yl]-5-[4-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]pyridin-2-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]pyridin-4-yl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 137383621
9-[4-[4-[3-[2-[6-(4-Carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-2-[4-[6-[4-(4-carbazol-9-yl-2,3,5,6-tetrafluorophenyl)-6-pyridin-2-yl-2-pyridinyl]-3-pyridinyl]phenyl]pyrimidin-4-yl]-4-pyridinyl]phenyl]-6-pyridin-2-yl-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]carbazole
CID 138593212
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]carbazole
CID 156282575
9-[2-[4-[3,6-Bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-pyridinyl]-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 156282582
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]pyridin-2-yl]-4-(trifluoromethyl)phenyl]carbazole
CID 156282594
3-(4,6-Dimethyl-1,3,5-triazin-2-yl)-9-[2-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]pyridin-2-yl]-4-(trifluoromethyl)phenyl]carbazole
CID 156282748
9-[2-[4-[3,6-Bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]pyridin-2-yl]-4-(trifluoromethyl)phenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 156282750
3-(4,6-Dimethyl-1,3,5-triazin-2-yl)-9-[2-[4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]carbazole
CID 156282842

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 123495349) is 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is CC(=Cn1c2c(c3cc(C[n+]4ccc(C(C)(Cl)Cn5c6c(c7cc(C)ccc75)C5CCC(C6)N5C)nc4)ccc31)C1CCC(C2)N1C)c1ccncn1.
What is the InChIKey of 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is KXCXRKGBLVESEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClN8/c1-27-6-10-36-32(18-27)42-37-12-9-31(50(37)5)21-40(42)53(36)24-44(3,45)41-15-17-51(26-48-41)23-29-7-11-35-33(19-29)43-38-13-8-30(49(38)4)20-39(43)52(35)22-28(2)34-14-16-46-25-47-34/h6-7,10-11,14-19,22,25-26,30-31,37-38H,8-9,12-13,20-21,23-24H2,1-5H3/q+1.
What are the key properties of 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 724.38 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-chloro-1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)propan-2-yl]pyrimidin-1-ium-1-yl]methyl]-15-methyl-9-(2-pyrimidin-4-ylprop-1-enyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 123495349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).