hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate

C33H27NO12 — CID 11192944

IUPAChexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(c3ccccc3)=C3C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)(C(C(=O)OC)=C1C(=O)OC)N32
InChIInChI=1S/C33H27NO12/c1-41-27(35)20-21(28(36)42-2)25-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)26-22(29(37)43-3)24(31(39)45-5)33(34(25)26,32(40)46-6)23(20)30(38)44-4/h7-15H,1-6H3
InChIKeyAWCTUFKIUVXPAY-UHFFFAOYSA-N
MW629.57 g/mol
LogP1.87
Rot. Bonds7

About hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate

hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate (PubChem CID 11192944) has the molecular formula C33H27NO12 and a molecular weight of 629.57 g/mol. Its IUPAC name is hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate
PubChem CID11192944
Molecular FormulaC33H27NO12
Molecular Weight629.57 g/mol
Exact Mass629.15
IUPAC Namehexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate
SMILESCOC(=O)C1=C2c3ccccc3C(c3ccccc3)=C3C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)(C(C(=O)OC)=C1C(=O)OC)N32
InChIInChI=1S/C33H27NO12/c1-41-27(35)20-21(28(36)42-2)25-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)26-22(29(37)43-3)24(31(39)45-5)33(34(25)26,32(40)46-6)23(20)30(38)44-4/h7-15H,1-6H3
InChIKeyAWCTUFKIUVXPAY-UHFFFAOYSA-N
XLogP1.87
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate?
The IUPAC name of hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate (CID 11192944) is hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate.
What is the SMILES notation for hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate?
The canonical SMILES for hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate is COC(=O)C1=C2c3ccccc3C(c3ccccc3)=C3C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)(C(C(=O)OC)=C1C(=O)OC)N32.
What is the InChIKey of hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate?
The InChIKey is AWCTUFKIUVXPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO12/c1-41-27(35)20-21(28(36)42-2)25-18-15-11-10-14-17(18)19(16-12-8-7-9-13-16)26-22(29(37)43-3)24(31(39)45-5)33(34(25)26,32(40)46-6)23(20)30(38)44-4/h7-15H,1-6H3.
What are the key properties of hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate?
hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate has a molecular weight of 629.57 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl 8-phenyl-16-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,10,13-heptaene-10,11,12,13,14,15-hexacarboxylate is sourced from PubChem (CID 11192944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).