7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C94H46N20OS — CID 137458380

IUPAC7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1sc3c(-c4cnc5c6ncc(-c7ccc8c9cc(-c%10cccc%11c%10nc%10oc%12ccccc%12n%10%11)ccc9c9ccccc9c9nc%10c%11nccnc%11c%11nccnc%11c%11nccnc%11c%10nc9c8c7)nc6c6nc7c8ccccc8c8ccccc8c8ccccc8c7nc6c6nccnc6c5n4)cccc3n12
InChIInChI=1S/C94H46N20OS/c1-2-16-51-50(15-1)52-17-3-6-20-57(52)72-73(58-21-7-4-18-53(51)58)110-91-87-85(84-86(82-83(90(91)108-72)102-42-41-101-82)106-65(46-104-84)60-24-14-29-69-92(60)116-94-107-63-25-9-10-26-66(63)114(69)94)103-45-64(105-87)48-32-34-56-61-43-47(49-23-13-28-68-71(49)112-93-113(68)67-27-11-12-30-70(67)115-93)31-33-55(61)54-19-5-8-22-59(54)74-75(62(56)44-48)111-89-81-79(98-38-40-100-81)77-76(95-35-36-96-77)78-80(88(89)109-74)99-39-37-97-78/h1-46H/b52-50-,53-51-,55-54-,61-56-,72-57+,73-58+,74-59+,75-62+,78-76-,79-77-,85-84-,86-82-,88-80-,89-81-,90-83-,91-87-
InChIKeyZYIXFOYZDWEVSW-IYUUSIACSA-N
MW1503.61 g/mol
LogP21.27
Rot. Bonds3

About 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole

7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137458380) has the molecular formula C94H46N20OS and a molecular weight of 1503.61 g/mol. Its IUPAC name is 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID137458380
Molecular FormulaC94H46N20OS
Molecular Weight1503.61 g/mol
Exact Mass1502.39
IUPAC Name7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1sc3c(-c4cnc5c6ncc(-c7ccc8c9cc(-c%10cccc%11c%10nc%10oc%12ccccc%12n%10%11)ccc9c9ccccc9c9nc%10c%11nccnc%11c%11nccnc%11c%11nccnc%11c%10nc9c8c7)nc6c6nc7c8ccccc8c8ccccc8c8ccccc8c7nc6c6nccnc6c5n4)cccc3n12
InChIInChI=1S/C94H46N20OS/c1-2-16-51-50(15-1)52-17-3-6-20-57(52)72-73(58-21-7-4-18-53(51)58)110-91-87-85(84-86(82-83(90(91)108-72)102-42-41-101-82)106-65(46-104-84)60-24-14-29-69-92(60)116-94-107-63-25-9-10-26-66(63)114(69)94)103-45-64(105-87)48-32-34-56-61-43-47(49-23-13-28-68-71(49)112-93-113(68)67-27-11-12-30-70(67)115-93)31-33-55(61)54-19-5-8-22-59(54)74-75(62(56)44-48)111-89-81-79(98-38-40-100-81)77-76(95-35-36-96-77)78-80(88(89)109-74)99-39-37-97-78/h1-46H/b52-50-,53-51-,55-54-,61-56-,72-57+,73-58+,74-59+,75-62+,78-76-,79-77-,85-84-,86-82-,88-80-,89-81-,90-83-,91-87-
InChIKeyZYIXFOYZDWEVSW-IYUUSIACSA-N
XLogP21.27
TPSA253.98 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds3
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.61
LogP ≤ 521.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 137458380) is 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)nc1sc3c(-c4cnc5c6ncc(-c7ccc8c9cc(-c%10cccc%11c%10nc%10oc%12ccccc%12n%10%11)ccc9c9ccccc9c9nc%10c%11nccnc%11c%11nccnc%11c%11nccnc%11c%10nc9c8c7)nc6c6nc7c8ccccc8c8ccccc8c8ccccc8c7nc6c6nccnc6c5n4)cccc3n12.
What is the InChIKey of 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is ZYIXFOYZDWEVSW-IYUUSIACSA-N. The full InChI is InChI=1S/C94H46N20OS/c1-2-16-51-50(15-1)52-17-3-6-20-57(52)72-73(58-21-7-4-18-53(51)58)110-91-87-85(84-86(82-83(90(91)108-72)102-42-41-101-82)106-65(46-104-84)60-24-14-29-69-92(60)116-94-107-63-25-9-10-26-66(63)114(69)94)103-45-64(105-87)48-32-34-56-61-43-47(49-23-13-28-68-71(49)112-93-113(68)67-27-11-12-30-70(67)115-93)31-33-55(61)54-19-5-8-22-59(54)74-75(62(56)44-48)111-89-81-79(98-38-40-100-81)77-76(95-35-36-96-77)78-80(88(89)109-74)99-39-37-97-78/h1-46H/b52-50-,53-51-,55-54-,61-56-,72-57+,73-58+,74-59+,75-62+,78-76-,79-77-,85-84-,86-82-,88-80-,89-81-,90-83-,91-87-.
What are the key properties of 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 1503.61 g/mol, XLogP of 21.27, 3 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[27-[13-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25,27,29,31,33,35,37,39,41-henicosaen-6-yl]-2,5,8,11,14,17,20,23-octazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1(24),2,4,6,8,10,12,14,16,18,20,22,25(30),26,28,31(36),32,34,37,39,41-henicosaen-33-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137458380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).