28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene

C30H28N4O2 — CID 135452481

IUPAC28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene
SMILESC1=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2NCCNc2ccccc2/1
InChIInChI=1S/C30H28N4O2/c1-3-11-25-23(9-1)21-33-27-13-5-7-15-29(27)35-19-20-36-30-16-8-6-14-28(30)34-22-24-10-2-4-12-26(24)32-18-17-31-25/h1-16,21-22,31-32H,17-20H2/b33-21+,34-22+
InChIKeyCRPVRUGNILAJEC-WXGDAXOSSA-N
MW476.58 g/mol
LogP6.48
Rot. Bonds

About 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene

28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene (PubChem CID 135452481) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene.

Molecular Properties

Compound Name28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene
PubChem CID135452481
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene
SMILESC1=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2NCCNc2ccccc2/1
InChIInChI=1S/C30H28N4O2/c1-3-11-25-23(9-1)21-33-27-13-5-7-15-29(27)35-19-20-36-30-16-8-6-14-28(30)34-22-24-10-2-4-12-26(24)32-18-17-31-25/h1-16,21-22,31-32H,17-20H2/b33-21+,34-22+
InChIKeyCRPVRUGNILAJEC-WXGDAXOSSA-N
XLogP6.48
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene?
The IUPAC name of 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene (CID 135452481) is 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene.
What is the SMILES notation for 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene?
The canonical SMILES for 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene is C1=N/c2ccccc2OCCOc2ccccc2/N=C/c2ccccc2NCCNc2ccccc2/1.
What is the InChIKey of 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene?
The InChIKey is CRPVRUGNILAJEC-WXGDAXOSSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-3-11-25-23(9-1)21-33-27-13-5-7-15-29(27)35-19-20-36-30-16-8-6-14-28(30)34-22-24-10-2-4-12-26(24)32-18-17-31-25/h1-16,21-22,31-32H,17-20H2/b33-21+,34-22+.
What are the key properties of 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene?
28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene has a molecular weight of 476.58 g/mol, XLogP of 6.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28,31-dioxa-2,10,13,21-tetrazapentacyclo[30.4.0.04,9.014,19.022,27]hexatriaconta-1(36),2,4,6,8,14,16,18,20,22,24,26,32,34-tetradecaene is sourced from PubChem (CID 135452481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).