4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile

C77H64N8O4S2 — CID 175632510

IUPAC4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CC(c7ccc8c(c7)c7ccc9c(c%10c(n9-c9ccc(S(=O)(=O)c%11ccc(C#N)cc%11)cc9)C9=c%11ccccc%11=NC9=C%10)c7n8-c7ccccc7)CCC6C5C43)cc2)cc1
InChIInChI=1S/C77H64N8O4S2/c78-41-43-14-24-50(25-15-43)90(86,87)52-28-20-48(21-29-52)84-69-35-33-54-58-36-45(19-34-68(58)83(47-8-2-1-3-9-47)74(54)73(69)61-40-67-71(77(61)84)56-11-5-7-13-63(56)81-67)46-18-32-57-64(37-46)82-66-39-60-59-38-65-70(55-10-4-6-12-62(55)80-65)75(59)85(76(60)72(57)66)49-22-30-53(31-23-49)91(88,89)51-26-16-44(42-79)17-27-51/h1-3,5,7-9,11,13-17,19-31,33-36,40,46,55,57,59-60,62,64-66,70,72,75-76,80,82H,4,6,10,12,18,32,37-39H2
InChIKeyJACNXRZLVSVVAA-UHFFFAOYSA-N
MW1229.54 g/mol
LogP12.61
Rot. Bonds8

About 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile

4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile (PubChem CID 175632510) has the molecular formula C77H64N8O4S2 and a molecular weight of 1229.54 g/mol. Its IUPAC name is 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile
PubChem CID175632510
Molecular FormulaC77H64N8O4S2
Molecular Weight1229.54 g/mol
Exact Mass1228.45
IUPAC Name4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CC(c7ccc8c(c7)c7ccc9c(c%10c(n9-c9ccc(S(=O)(=O)c%11ccc(C#N)cc%11)cc9)C9=c%11ccccc%11=NC9=C%10)c7n8-c7ccccc7)CCC6C5C43)cc2)cc1
InChIInChI=1S/C77H64N8O4S2/c78-41-43-14-24-50(25-15-43)90(86,87)52-28-20-48(21-29-52)84-69-35-33-54-58-36-45(19-34-68(58)83(47-8-2-1-3-9-47)74(54)73(69)61-40-67-71(77(61)84)56-11-5-7-13-63(56)81-67)46-18-32-57-64(37-46)82-66-39-60-59-38-65-70(55-10-4-6-12-62(55)80-65)75(59)85(76(60)72(57)66)49-22-30-53(31-23-49)91(88,89)51-26-16-44(42-79)17-27-51/h1-3,5,7-9,11,13-17,19-31,33-36,40,46,55,57,59-60,62,64-66,70,72,75-76,80,82H,4,6,10,12,18,32,37-39H2
InChIKeyJACNXRZLVSVVAA-UHFFFAOYSA-N
XLogP12.61
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.54
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile (CID 175632510) is 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CC(c7ccc8c(c7)c7ccc9c(c%10c(n9-c9ccc(S(=O)(=O)c%11ccc(C#N)cc%11)cc9)C9=c%11ccccc%11=NC9=C%10)c7n8-c7ccccc7)CCC6C5C43)cc2)cc1.
What is the InChIKey of 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile?
The InChIKey is JACNXRZLVSVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H64N8O4S2/c78-41-43-14-24-50(25-15-43)90(86,87)52-28-20-48(21-29-52)84-69-35-33-54-58-36-45(19-34-68(58)83(47-8-2-1-3-9-47)74(54)73(69)61-40-67-71(77(61)84)56-11-5-7-13-63(56)81-67)46-18-32-57-64(37-46)82-66-39-60-59-38-65-70(55-10-4-6-12-62(55)80-65)75(59)85(76(60)72(57)66)49-22-30-53(31-23-49)91(88,89)51-26-16-44(42-79)17-27-51/h1-3,5,7-9,11,13-17,19-31,33-36,40,46,55,57,59-60,62,64-66,70,72,75-76,80,82H,4,6,10,12,18,32,37-39H2.
What are the key properties of 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile?
4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile has a molecular weight of 1229.54 g/mol, XLogP of 12.61, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175632510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).