naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C87H132N12O13 — CID 159230931

IUPACnaphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1ccc2ccccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1
InChIInChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O/c1-32(2,3)42-29(39)36-18-16-35(25-26-14-15-27-12-10-11-13-28(27)24-26)17-19-37(30(40)43-33(4,5)6)21-23-38(22-20-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h10-15,24H,16-23,25H2,1-9H3;24H,10-17H2,1-9H3;1-6,15,20-22H,7-14,16H2;1-8H
InChIKeyKSWSACQPHXWMTQ-UHFFFAOYSA-N
MW1554.08 g/mol
LogP13.74
Rot. Bonds5

About naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 159230931) has the molecular formula C87H132N12O13 and a molecular weight of 1554.08 g/mol. Its IUPAC name is naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Namenaphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID159230931
Molecular FormulaC87H132N12O13
Molecular Weight1554.08 g/mol
Exact Mass1553.00
IUPAC Namenaphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1ccc2ccccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1
InChIInChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O/c1-32(2,3)42-29(39)36-18-16-35(25-26-14-15-27-12-10-11-13-28(27)24-26)17-19-37(30(40)43-33(4,5)6)21-23-38(22-20-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h10-15,24H,16-23,25H2,1-9H3;24H,10-17H2,1-9H3;1-6,15,20-22H,7-14,16H2;1-8H
InChIKeyKSWSACQPHXWMTQ-UHFFFAOYSA-N
XLogP13.74
TPSA248.91 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001554.08
LogP ≤ 513.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 159230931) is naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc3ccccc3c2)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCNCCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=Cc1ccc2ccccc2c1.c1ccc2cc(CN3CCNCCNCCNCC3)ccc2c1.
What is the InChIKey of naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is KSWSACQPHXWMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O6.C23H44N4O6.C19H28N4.C11H8O/c1-32(2,3)42-29(39)36-18-16-35(25-26-14-15-27-12-10-11-13-28(27)24-26)17-19-37(30(40)43-33(4,5)6)21-23-38(22-20-36)31(41)44-34(7,8)9;1-21(2,3)31-18(28)25-12-10-24-11-13-26(19(29)32-22(4,5)6)15-17-27(16-14-25)20(30)33-23(7,8)9;1-2-4-19-15-17(5-6-18(19)3-1)16-23-13-11-21-9-7-20-8-10-22-12-14-23;12-8-9-5-6-10-3-1-2-4-11(10)7-9/h10-15,24H,16-23,25H2,1-9H3;24H,10-17H2,1-9H3;1-6,15,20-22H,7-14,16H2;1-8H.
What are the key properties of naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 1554.08 g/mol, XLogP of 13.74, 5 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-carbaldehyde;1-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;tritert-butyl 10-(naphthalen-2-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate;tritert-butyl 1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 159230931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).