13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

C129H81N19O2S2 — CID 158182846

IUPAC13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3cccnc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.O=S1c2ccccc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3nccc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cncc5c3n4-c3ccccc3S5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1
InChIInChI=1S/C33H24N4.C32H19N5OS.C32H19N5O.C32H19N5S/c1-33(2)24-13-6-8-15-27(24)37-29-17-10-18-34-30(29)23-19-22(20-25(33)31(23)37)36-28-16-9-7-14-26(28)35-32(36)21-11-4-3-5-12-21;38-39-26-14-8-7-13-25(26)37-24-16-15-22(19-23(24)28-29(37)27(39)17-18-33-28)32-35-30(20-9-3-1-4-10-20)34-31(36-32)21-11-5-2-6-12-21;1-3-10-20(11-4-1)29-34-30(21-12-5-2-6-13-21)36-31(35-29)22-18-27-32(33-19-22)37-25-16-8-7-14-23(25)24-15-9-17-26(38-27)28(24)37;1-3-9-20(10-4-1)30-34-31(21-11-5-2-6-12-21)36-32(35-30)22-15-16-25-23(17-22)24-18-33-19-28-29(24)37(25)26-13-7-8-14-27(26)38-28/h3-20H,1-2H3;1-19H;2*1-19H
InChIKeyFYUOOSJIRZWFDZ-UHFFFAOYSA-N
MW1993.33 g/mol
LogP29.97
Rot. Bonds11

About 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene

13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (PubChem CID 158182846) has the molecular formula C129H81N19O2S2 and a molecular weight of 1993.33 g/mol. Its IUPAC name is 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.

Molecular Properties

Compound Name13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
PubChem CID158182846
Molecular FormulaC129H81N19O2S2
Molecular Weight1993.33 g/mol
Exact Mass1991.63
IUPAC Name13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3cccnc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.O=S1c2ccccc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3nccc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cncc5c3n4-c3ccccc3S5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1
InChIInChI=1S/C33H24N4.C32H19N5OS.C32H19N5O.C32H19N5S/c1-33(2)24-13-6-8-15-27(24)37-29-17-10-18-34-30(29)23-19-22(20-25(33)31(23)37)36-28-16-9-7-14-26(28)35-32(36)21-11-4-3-5-12-21;38-39-26-14-8-7-13-25(26)37-24-16-15-22(19-23(24)28-29(37)27(39)17-18-33-28)32-35-30(20-9-3-1-4-10-20)34-31(36-32)21-11-5-2-6-12-21;1-3-10-20(11-4-1)29-34-30(21-12-5-2-6-13-21)36-31(35-29)22-18-27-32(33-19-22)37-25-16-8-7-14-23(25)24-15-9-17-26(38-27)28(24)37;1-3-9-20(10-4-1)30-34-31(21-11-5-2-6-12-21)36-32(35-30)22-15-16-25-23(17-22)24-18-33-19-28-29(24)37(25)26-13-7-8-14-27(26)38-28/h3-20H,1-2H3;1-19H;2*1-19H
InChIKeyFYUOOSJIRZWFDZ-UHFFFAOYSA-N
XLogP29.97
TPSA231.41 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001993.33
LogP ≤ 529.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?
The IUPAC name of 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene (CID 158182846) is 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene.
What is the SMILES notation for 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?
The canonical SMILES for 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is CC1(C)c2ccccc2-n2c3cccnc3c3cc(-n4c(-c5ccccc5)nc5ccccc54)cc1c32.O=S1c2ccccc2-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3nccc1c32.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cncc5c3n4-c3ccccc3S5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cnc4c(c3)Oc3cccc5c6ccccc6n-4c35)n2)cc1.
What is the InChIKey of 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?
The InChIKey is FYUOOSJIRZWFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4.C32H19N5OS.C32H19N5O.C32H19N5S/c1-33(2)24-13-6-8-15-27(24)37-29-17-10-18-34-30(29)23-19-22(20-25(33)31(23)37)36-28-16-9-7-14-26(28)35-32(36)21-11-4-3-5-12-21;38-39-26-14-8-7-13-25(26)37-24-16-15-22(19-23(24)28-29(37)27(39)17-18-33-28)32-35-30(20-9-3-1-4-10-20)34-31(36-32)21-11-5-2-6-12-21;1-3-10-20(11-4-1)29-34-30(21-12-5-2-6-13-21)36-31(35-29)22-18-27-32(33-19-22)37-25-16-8-7-14-23(25)24-15-9-17-26(38-27)28(24)37;1-3-9-20(10-4-1)30-34-31(21-11-5-2-6-12-21)36-32(35-30)22-15-16-25-23(17-22)24-18-33-19-28-29(24)37(25)26-13-7-8-14-27(26)38-28/h3-20H,1-2H3;1-19H;2*1-19H.
What are the key properties of 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene?
13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene has a molecular weight of 1993.33 g/mol, XLogP of 29.97, 11 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-10-(2-phenylbenzimidazol-1-yl)-1,6-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13λ4-thia-1,9-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene 13-oxide;16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-thia-1,10-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 158182846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).