9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene

C78H46N18 — CID 58731990

IUPAC9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene
SMILESc1cnc2c(c1)-c1c(c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c1-n1cc3ccccc3n1)-c1ncccc1-c1c-2c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c1-n1cc2ccccc2n1
InChIInChI=1S/C78H46N18/c1-9-29-57-47(19-1)39-89(81-57)71-65-55-27-17-37-79-69(55)68-66(56-28-18-38-80-70(56)67(65)73(91-41-49-21-3-11-31-59(49)83-91)77(95-45-53-25-7-15-35-63(53)87-95)75(71)93-43-51-23-5-13-33-61(51)85-93)72(90-40-48-20-2-10-30-58(48)82-90)76(94-44-52-24-6-14-34-62(52)86-94)78(96-46-54-26-8-16-36-64(54)88-96)74(68)92-42-50-22-4-12-32-60(50)84-92/h1-46H/b65-55+,66-56+,69-68-,70-67-
InChIKeyYFMDCDHWRNBNNA-QHBHUDKZSA-N
MW1235.35 g/mol
LogP16.17
Rot. Bonds8

About 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene

9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene (PubChem CID 58731990) has the molecular formula C78H46N18 and a molecular weight of 1235.35 g/mol. Its IUPAC name is 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene.

Molecular Properties

Compound Name9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene
PubChem CID58731990
Molecular FormulaC78H46N18
Molecular Weight1235.35 g/mol
Exact Mass1234.42
IUPAC Name9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene
SMILESc1cnc2c(c1)-c1c(c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c1-n1cc3ccccc3n1)-c1ncccc1-c1c-2c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c1-n1cc2ccccc2n1
InChIInChI=1S/C78H46N18/c1-9-29-57-47(19-1)39-89(81-57)71-65-55-27-17-37-79-69(55)68-66(56-28-18-38-80-70(56)67(65)73(91-41-49-21-3-11-31-59(49)83-91)77(95-45-53-25-7-15-35-63(53)87-95)75(71)93-43-51-23-5-13-33-61(51)85-93)72(90-40-48-20-2-10-30-58(48)82-90)76(94-44-52-24-6-14-34-62(52)86-94)78(96-46-54-26-8-16-36-64(54)88-96)74(68)92-42-50-22-4-12-32-60(50)84-92/h1-46H/b65-55+,66-56+,69-68-,70-67-
InChIKeyYFMDCDHWRNBNNA-QHBHUDKZSA-N
XLogP16.17
TPSA168.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.35
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene?
The IUPAC name of 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene (CID 58731990) is 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene.
What is the SMILES notation for 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene?
The canonical SMILES for 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene is c1cnc2c(c1)-c1c(c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c(-n3cc4ccccc4n3)c1-n1cc3ccccc3n1)-c1ncccc1-c1c-2c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c(-n2cc3ccccc3n2)c1-n1cc2ccccc2n1.
What is the InChIKey of 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene?
The InChIKey is YFMDCDHWRNBNNA-QHBHUDKZSA-N. The full InChI is InChI=1S/C78H46N18/c1-9-29-57-47(19-1)39-89(81-57)71-65-55-27-17-37-79-69(55)68-66(56-28-18-38-80-70(56)67(65)73(91-41-49-21-3-11-31-59(49)83-91)77(95-45-53-25-7-15-35-63(53)87-95)75(71)93-43-51-23-5-13-33-61(51)85-93)72(90-40-48-20-2-10-30-58(48)82-90)76(94-44-52-24-6-14-34-62(52)86-94)78(96-46-54-26-8-16-36-64(54)88-96)74(68)92-42-50-22-4-12-32-60(50)84-92/h1-46H/b65-55+,66-56+,69-68-,70-67-.
What are the key properties of 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene?
9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene has a molecular weight of 1235.35 g/mol, XLogP of 16.17, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,11,12,21,22,23,24-octa(indazol-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-dodecaene is sourced from PubChem (CID 58731990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).