2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole

C78H38N10O8 — CID 58978764

IUPAC2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole
SMILESc1cnc2c(c1)-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-c1ncccc1-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-2
InChIInChI=1S/C78H38N10O8/c1-9-29-49-41(21-1)81-71(89-49)61-57-39-19-17-37-79-69(39)60-58(40-20-18-38-80-70(40)59(57)63(73-83-43-23-3-11-31-51(43)91-73)67(77-87-47-27-7-15-35-55(47)95-77)65(61)75-85-45-25-5-13-33-53(45)93-75)62(72-82-42-22-2-10-30-50(42)90-72)66(76-86-46-26-6-14-34-54(46)94-76)68(78-88-48-28-8-16-36-56(48)96-78)64(60)74-84-44-24-4-12-32-52(44)92-74/h1-38H/b57-39+,58-40+,69-60-,70-59-
InChIKeyIWVLTPMZTJDBHS-WFRTZTIOSA-N
MW1243.22 g/mol
LogP19.92
Rot. Bonds8

About 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole

2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole (PubChem CID 58978764) has the molecular formula C78H38N10O8 and a molecular weight of 1243.22 g/mol. Its IUPAC name is 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole
PubChem CID58978764
Molecular FormulaC78H38N10O8
Molecular Weight1243.22 g/mol
Exact Mass1242.29
IUPAC Name2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole
SMILESc1cnc2c(c1)-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-c1ncccc1-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-2
InChIInChI=1S/C78H38N10O8/c1-9-29-49-41(21-1)81-71(89-49)61-57-39-19-17-37-79-69(39)60-58(40-20-18-38-80-70(40)59(57)63(73-83-43-23-3-11-31-51(43)91-73)67(77-87-47-27-7-15-35-55(47)95-77)65(61)75-85-45-25-5-13-33-53(45)93-75)62(72-82-42-22-2-10-30-50(42)90-72)66(76-86-46-26-6-14-34-54(46)94-76)68(78-88-48-28-8-16-36-56(48)96-78)64(60)74-84-44-24-4-12-32-52(44)92-74/h1-38H/b57-39+,58-40+,69-60-,70-59-
InChIKeyIWVLTPMZTJDBHS-WFRTZTIOSA-N
XLogP19.92
TPSA234.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.22
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole (CID 58978764) is 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole is c1cnc2c(c1)-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-c1ncccc1-c1c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c(-c3nc4ccccc4o3)c1-2.
What is the InChIKey of 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole?
The InChIKey is IWVLTPMZTJDBHS-WFRTZTIOSA-N. The full InChI is InChI=1S/C78H38N10O8/c1-9-29-49-41(21-1)81-71(89-49)61-57-39-19-17-37-79-69(39)60-58(40-20-18-38-80-70(40)59(57)63(73-83-43-23-3-11-31-51(43)91-73)67(77-87-47-27-7-15-35-55(47)95-77)65(61)75-85-45-25-5-13-33-53(45)93-75)62(72-82-42-22-2-10-30-50(42)90-72)66(76-86-46-26-6-14-34-54(46)94-76)68(78-88-48-28-8-16-36-56(48)96-78)64(60)74-84-44-24-4-12-32-52(44)92-74/h1-38H/b57-39+,58-40+,69-60-,70-59-.
What are the key properties of 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole?
2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole has a molecular weight of 1243.22 g/mol, XLogP of 19.92, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10,12,21,22,23,24-heptakis(1,3-benzoxazol-2-yl)-3,15-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2(7),3,5,8(13),9,11,14(19),15,17,21,23-dodecaen-11-yl]-1,3-benzoxazole is sourced from PubChem (CID 58978764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).