15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine

C72H79N7O — CID 174085706

IUPAC15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
SMILESc1ccc(N(c2ccccc2)C2CC3OC4CC5C(CC4N4C6CCCCC6N(c6ccccc6)C(C2)C34)N2C3CCCCC3N(c3ccccc3)C3CC(N(c4ccccc4)c4ccccc4)CC(C32)N5c2ccccc2)cc1
InChIInChI=1S/C72H79N7O/c1-8-26-50(27-9-1)73(51-28-10-2-11-29-51)57-44-66-71-67(45-57)77(56-38-20-7-21-39-56)64-49-69-65(48-63(64)78(71)61-42-24-22-40-59(61)75(66)54-34-16-5-17-35-54)79-62-43-25-23-41-60(62)76(55-36-18-6-19-37-55)68-46-58(47-70(80-69)72(68)79)74(52-30-12-3-13-31-52)53-32-14-4-15-33-53/h1-21,26-39,57-72H,22-25,40-49H2
InChIKeyNJWSLUKPFRBVRN-UHFFFAOYSA-N
MW1058.47 g/mol
LogP14.28
Rot. Bonds9

About 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine

15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine (PubChem CID 174085706) has the molecular formula C72H79N7O and a molecular weight of 1058.47 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine.

Molecular Properties

Compound Name15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
PubChem CID174085706
Molecular FormulaC72H79N7O
Molecular Weight1058.47 g/mol
Exact Mass1057.63
IUPAC Name15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
SMILESc1ccc(N(c2ccccc2)C2CC3OC4CC5C(CC4N4C6CCCCC6N(c6ccccc6)C(C2)C34)N2C3CCCCC3N(c3ccccc3)C3CC(N(c4ccccc4)c4ccccc4)CC(C32)N5c2ccccc2)cc1
InChIInChI=1S/C72H79N7O/c1-8-26-50(27-9-1)73(51-28-10-2-11-29-51)57-44-66-71-67(45-57)77(56-38-20-7-21-39-56)64-49-69-65(48-63(64)78(71)61-42-24-22-40-59(61)75(66)54-34-16-5-17-35-54)79-62-43-25-23-41-60(62)76(55-36-18-6-19-37-55)68-46-58(47-70(80-69)72(68)79)74(52-30-12-3-13-31-52)53-32-14-4-15-33-53/h1-21,26-39,57-72H,22-25,40-49H2
InChIKeyNJWSLUKPFRBVRN-UHFFFAOYSA-N
XLogP14.28
TPSA31.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.47
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
The IUPAC name of 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine (CID 174085706) is 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine.
What is the SMILES notation for 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
The canonical SMILES for 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine is c1ccc(N(c2ccccc2)C2CC3OC4CC5C(CC4N4C6CCCCC6N(c6ccccc6)C(C2)C34)N2C3CCCCC3N(c3ccccc3)C3CC(N(c4ccccc4)c4ccccc4)CC(C32)N5c2ccccc2)cc1.
What is the InChIKey of 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
The InChIKey is NJWSLUKPFRBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H79N7O/c1-8-26-50(27-9-1)73(51-28-10-2-11-29-51)57-44-66-71-67(45-57)77(56-38-20-7-21-39-56)64-49-69-65(48-63(64)78(71)61-42-24-22-40-59(61)75(66)54-34-16-5-17-35-54)79-62-43-25-23-41-60(62)76(55-36-18-6-19-37-55)68-46-58(47-70(80-69)72(68)79)74(52-30-12-3-13-31-52)53-32-14-4-15-33-53/h1-21,26-39,57-72H,22-25,40-49H2.
What are the key properties of 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine has a molecular weight of 1058.47 g/mol, XLogP of 14.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N,15-N,25-N,25-N,12,22,28-heptakis-phenyl-18-oxa-1,5,12,22,28-pentazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine is sourced from PubChem (CID 174085706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).