18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine

C98H108N8 — CID 165041450

IUPAC18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
SMILESCCc1ccccc1N(c1ccccc1CC)C1CC2C3C(C1)N(c1ccccc1)C1CC4C(CC1N3C1CCCCC1N2c1ccccc1)N1C2CCCCC2N(c2ccccc2)C2CC(N(c3ccccc3CC)c3ccccc3CC)CC(C21)N4c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C98H108N8/c1-5-67-37-24-28-53-80(67)102(81-54-29-25-38-68(81)6-2)76-61-92-97-94(63-76)101(75-49-22-13-23-50-75)88-65-91-90(66-89(88)104(97)86-59-34-32-57-84(86)99(92)73-45-18-11-19-46-73)105-87-60-35-33-58-85(87)100(74-47-20-12-21-48-74)93-62-77(103(82-55-30-26-39-69(82)7-3)83-56-31-27-40-70(83)8-4)64-95(98(93)105)106(91)96-78(71-41-14-9-15-42-71)51-36-52-79(96)72-43-16-10-17-44-72/h9-31,36-56,76-77,84-95,97-98H,5-8,32-35,57-66H2,1-4H3
InChIKeyAJGXHAHWWFYEFN-UHFFFAOYSA-N
MW1398.00 g/mol
LogP21.36
Rot. Bonds16

About 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine

18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine (PubChem CID 165041450) has the molecular formula C98H108N8 and a molecular weight of 1398.00 g/mol. Its IUPAC name is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine.

Molecular Properties

Compound Name18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
PubChem CID165041450
Molecular FormulaC98H108N8
Molecular Weight1398.00 g/mol
Exact Mass1396.87
IUPAC Name18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine
SMILESCCc1ccccc1N(c1ccccc1CC)C1CC2C3C(C1)N(c1ccccc1)C1CC4C(CC1N3C1CCCCC1N2c1ccccc1)N1C2CCCCC2N(c2ccccc2)C2CC(N(c3ccccc3CC)c3ccccc3CC)CC(C21)N4c1c(-c2ccccc2)cccc1-c1ccccc1
InChIInChI=1S/C98H108N8/c1-5-67-37-24-28-53-80(67)102(81-54-29-25-38-68(81)6-2)76-61-92-97-94(63-76)101(75-49-22-13-23-50-75)88-65-91-90(66-89(88)104(97)86-59-34-32-57-84(86)99(92)73-45-18-11-19-46-73)105-87-60-35-33-58-85(87)100(74-47-20-12-21-48-74)93-62-77(103(82-55-30-26-39-69(82)7-3)83-56-31-27-40-70(83)8-4)64-95(98(93)105)106(91)96-78(71-41-14-9-15-42-71)51-36-52-79(96)72-43-16-10-17-44-72/h9-31,36-56,76-77,84-95,97-98H,5-8,32-35,57-66H2,1-4H3
InChIKeyAJGXHAHWWFYEFN-UHFFFAOYSA-N
XLogP21.36
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.00
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine (CID 165041450) is 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine is CCc1ccccc1N(c1ccccc1CC)C1CC2C3C(C1)N(c1ccccc1)C1CC4C(CC1N3C1CCCCC1N2c1ccccc1)N1C2CCCCC2N(c2ccccc2)C2CC(N(c3ccccc3CC)c3ccccc3CC)CC(C21)N4c1c(-c2ccccc2)cccc1-c1ccccc1.
What is the InChIKey of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
The InChIKey is AJGXHAHWWFYEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H108N8/c1-5-67-37-24-28-53-80(67)102(81-54-29-25-38-68(81)6-2)76-61-92-97-94(63-76)101(75-49-22-13-23-50-75)88-65-91-90(66-89(88)104(97)86-59-34-32-57-84(86)99(92)73-45-18-11-19-46-73)105-87-60-35-33-58-85(87)100(74-47-20-12-21-48-74)93-62-77(103(82-55-30-26-39-69(82)7-3)83-56-31-27-40-70(83)8-4)64-95(98(93)105)106(91)96-78(71-41-14-9-15-42-71)51-36-52-79(96)72-43-16-10-17-44-72/h9-31,36-56,76-77,84-95,97-98H,5-8,32-35,57-66H2,1-4H3.
What are the key properties of 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane-15,25-diamine?
18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 1398.00 g/mol, XLogP of 21.36, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N-tetrakis(2-ethylphenyl)-12,22,28-triphenyl-1,5,12,18,22,28-hexazanonacyclo[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 165041450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).