24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C87H52N8O — CID 129296927

IUPAC24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4c5ccc(-c6ccc(N7c8ccccc8-c8nc(-n9c%10ccccc%10c%10c%11ccccc%11c%11c%12ccccc%12oc%11c%109)nc9cccc7c89)cc6)cc5ccc4n(-c4nc5c6c(cccc6n4)N(c4ccccc4)c4ccccc4-5)c3c21
InChIInChI=1S/C87H52N8O/c1-87(2)64-29-13-8-22-55(64)58-45-46-63-74-54-44-40-50(48-51(54)41-47-72(74)95(82(63)79(58)87)86-89-66-31-18-35-70-77(66)81(91-86)60-26-10-15-33-68(60)92(70)52-20-4-3-5-21-52)49-38-42-53(43-39-49)93-69-34-16-11-27-61(69)80-78-65(30-19-36-71(78)93)88-85(90-80)94-67-32-14-9-25-59(67)75-56-23-6-7-24-57(56)76-62-28-12-17-37-73(62)96-84(76)83(75)94/h3-48H,1-2H3
InChIKeyHRHBTKIFORUCED-UHFFFAOYSA-N
MW1225.43 g/mol
LogP22.85
Rot. Bonds5

About 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 129296927) has the molecular formula C87H52N8O and a molecular weight of 1225.43 g/mol. Its IUPAC name is 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
PubChem CID129296927
Molecular FormulaC87H52N8O
Molecular Weight1225.43 g/mol
Exact Mass1224.43
IUPAC Name24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
SMILESCC1(C)c2ccccc2-c2ccc3c4c5ccc(-c6ccc(N7c8ccccc8-c8nc(-n9c%10ccccc%10c%10c%11ccccc%11c%11c%12ccccc%12oc%11c%109)nc9cccc7c89)cc6)cc5ccc4n(-c4nc5c6c(cccc6n4)N(c4ccccc4)c4ccccc4-5)c3c21
InChIInChI=1S/C87H52N8O/c1-87(2)64-29-13-8-22-55(64)58-45-46-63-74-54-44-40-50(48-51(54)41-47-72(74)95(82(63)79(58)87)86-89-66-31-18-35-70-77(66)81(91-86)60-26-10-15-33-68(60)92(70)52-20-4-3-5-21-52)49-38-42-53(43-39-49)93-69-34-16-11-27-61(69)80-78-65(30-19-36-71(78)93)88-85(90-80)94-67-32-14-9-25-59(67)75-56-23-6-7-24-57(56)76-62-28-12-17-37-73(62)96-84(76)83(75)94/h3-48H,1-2H3
InChIKeyHRHBTKIFORUCED-UHFFFAOYSA-N
XLogP22.85
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.43
LogP ≤ 522.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 129296927) is 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is CC1(C)c2ccccc2-c2ccc3c4c5ccc(-c6ccc(N7c8ccccc8-c8nc(-n9c%10ccccc%10c%10c%11ccccc%11c%11c%12ccccc%12oc%11c%109)nc9cccc7c89)cc6)cc5ccc4n(-c4nc5c6c(cccc6n4)N(c4ccccc4)c4ccccc4-5)c3c21.
What is the InChIKey of 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
The InChIKey is HRHBTKIFORUCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H52N8O/c1-87(2)64-29-13-8-22-55(64)58-45-46-63-74-54-44-40-50(48-51(54)41-47-72(74)95(82(63)79(58)87)86-89-66-31-18-35-70-77(66)81(91-86)60-26-10-15-33-68(60)92(70)52-20-4-3-5-21-52)49-38-42-53(43-39-49)93-69-34-16-11-27-61(69)80-78-65(30-19-36-71(78)93)88-85(90-80)94-67-32-14-9-25-59(67)75-56-23-6-7-24-57(56)76-62-28-12-17-37-73(62)96-84(76)83(75)94/h3-48H,1-2H3.
What are the key properties of 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?
24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 1225.43 g/mol, XLogP of 22.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[8-[4-[15,15-dimethyl-12-(8-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-6-yl]phenyl]-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 129296927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).