4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C103H56N12O — CID 137458495

IUPAC4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1oc3c(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7cc(-c8cnc9c(c8)n8c%10ccccc%10nc8n9-c8ccc9c(c8)c8ncccc8c8cc%10c(cc8c8cccnc89)c8cccnc8c8ccccc8c8ncccc%108)ccc7c7ccccc7c6nc4c4ccccc54)cccc3n12
InChIInChI=1S/C103H56N12O/c1-5-24-68-62(20-1)66-43-40-57(50-79(66)64-22-3-7-26-70(64)98-96(68)111-97-69-25-6-2-21-63(69)67-44-41-58(51-80(67)65-23-4-8-27-71(65)99(97)112-98)61-30-15-39-90-100(61)116-103-110-87-36-12-14-38-89(87)115(90)103)59-52-91-101(108-56-59)113(102-109-86-35-11-13-37-88(86)114(91)102)60-42-45-78-85(53-60)95-77(34-19-49-107-95)84-55-82-75-32-17-47-105-93(75)73-29-10-9-28-72(73)92-74(31-16-46-104-92)81(82)54-83(84)76-33-18-48-106-94(76)78/h1-56H/b66-62-,67-63-,79-64-,80-65-,81-74-,82-75-,83-76-,84-77-,92-72+,93-73+,94-78+,95-85+,96-68+,97-69+,98-70+,99-71+
InChIKeyFJEBZSKOCCUMNE-NIYYIZSFSA-N
MW1477.66 g/mol
LogP25.78
Rot. Bonds3

About 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole

4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137458495) has the molecular formula C103H56N12O and a molecular weight of 1477.66 g/mol. Its IUPAC name is 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID137458495
Molecular FormulaC103H56N12O
Molecular Weight1477.66 g/mol
Exact Mass1476.47
IUPAC Name4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)nc1oc3c(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7cc(-c8cnc9c(c8)n8c%10ccccc%10nc8n9-c8ccc9c(c8)c8ncccc8c8cc%10c(cc8c8cccnc89)c8cccnc8c8ccccc8c8ncccc%108)ccc7c7ccccc7c6nc4c4ccccc54)cccc3n12
InChIInChI=1S/C103H56N12O/c1-5-24-68-62(20-1)66-43-40-57(50-79(66)64-22-3-7-26-70(64)98-96(68)111-97-69-25-6-2-21-63(69)67-44-41-58(51-80(67)65-23-4-8-27-71(65)99(97)112-98)61-30-15-39-90-100(61)116-103-110-87-36-12-14-38-89(87)115(90)103)59-52-91-101(108-56-59)113(102-109-86-35-11-13-37-88(86)114(91)102)60-42-45-78-85(53-60)95-77(34-19-49-107-95)84-55-82-75-32-17-47-105-93(75)73-29-10-9-28-72(73)92-74(31-16-46-104-92)81(82)54-83(84)76-33-18-48-106-94(76)78/h1-56H/b66-62-,67-63-,79-64-,80-65-,81-74-,82-75-,83-76-,84-77-,92-72+,93-73+,94-78+,95-85+,96-68+,97-69+,98-70+,99-71+
InChIKeyFJEBZSKOCCUMNE-NIYYIZSFSA-N
XLogP25.78
TPSA142.90 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.66
LogP ≤ 525.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 137458495) is 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)nc1oc3c(-c4ccc5c(c4)c4ccccc4c4nc6c7ccccc7c7cc(-c8cnc9c(c8)n8c%10ccccc%10nc8n9-c8ccc9c(c8)c8ncccc8c8cc%10c(cc8c8cccnc89)c8cccnc8c8ccccc8c8ncccc%108)ccc7c7ccccc7c6nc4c4ccccc54)cccc3n12.
What is the InChIKey of 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is FJEBZSKOCCUMNE-NIYYIZSFSA-N. The full InChI is InChI=1S/C103H56N12O/c1-5-24-68-62(20-1)66-43-40-57(50-79(66)64-22-3-7-26-70(64)98-96(68)111-97-69-25-6-2-21-63(69)67-44-41-58(51-80(67)65-23-4-8-27-71(65)99(97)112-98)61-30-15-39-90-100(61)116-103-110-87-36-12-14-38-89(87)115(90)103)59-52-91-101(108-56-59)113(102-109-86-35-11-13-37-88(86)114(91)102)60-42-45-78-85(53-60)95-77(34-19-49-107-95)84-55-82-75-32-17-47-105-93(75)73-29-10-9-28-72(73)92-74(31-16-46-104-92)81(82)54-83(84)76-33-18-48-106-94(76)78/h1-56H/b66-62-,67-63-,79-64-,80-65-,81-74-,82-75-,83-76-,84-77-,92-72+,93-73+,94-78+,95-85+,96-68+,97-69+,98-70+,99-71+.
What are the key properties of 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 1477.66 g/mol, XLogP of 25.78, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[34-[8-(8,17,29,38-tetrazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25(30),26,28,31,33,35,37(42),38,40-henicosaen-12-yl)-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaen-4-yl]-2,23-diazanonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31(36),32,34,37,39,41-henicosaen-12-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137458495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).