trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

C46H38N6O6 — CID 12050539

IUPACtrans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESO=C1CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CN1
InChIInChI=1S/C46H38N6O6/c53-37-21-49-45(57)35(19-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)43(29)41(25)27)51-39(55)23-47-38(54)22-50-46(58)36(52-40(56)24-48-37)20-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)44(30)42(26)28/h1-18,35-36H,19-24H2,(H,47,54)(H,48,53)(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-/m1/s1
InChIKeyPZZISZPFQWJHTO-LQFQNGICSA-N
MW770.85 g/mol
LogP3.71
Rot. Bonds4

About trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 12050539) has the molecular formula C46H38N6O6 and a molecular weight of 770.85 g/mol. Its IUPAC name is trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Nametrans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID12050539
Molecular FormulaC46H38N6O6
Molecular Weight770.85 g/mol
Exact Mass770.29
IUPAC Nametrans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESO=C1CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CN1
InChIInChI=1S/C46H38N6O6/c53-37-21-49-45(57)35(19-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)43(29)41(25)27)51-39(55)23-47-38(54)22-50-46(58)36(52-40(56)24-48-37)20-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)44(30)42(26)28/h1-18,35-36H,19-24H2,(H,47,54)(H,48,53)(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-/m1/s1
InChIKeyPZZISZPFQWJHTO-LQFQNGICSA-N
XLogP3.71
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone (CID 12050539) is trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is O=C1CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc3ccc4cccc5ccc2c3c45)NC(=O)CN1.
What is the InChIKey of trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is PZZISZPFQWJHTO-LQFQNGICSA-N. The full InChI is InChI=1S/C46H38N6O6/c53-37-21-49-45(57)35(19-31-13-11-29-9-7-25-3-1-5-27-15-17-33(31)43(29)41(25)27)51-39(55)23-47-38(54)22-50-46(58)36(52-40(56)24-48-37)20-32-14-12-30-10-8-26-4-2-6-28-16-18-34(32)44(30)42(26)28/h1-18,35-36H,19-24H2,(H,47,54)(H,48,53)(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-/m1/s1.
What are the key properties of trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone?
trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 770.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,12R)-3,12-bis(pyren-1-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 12050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).