18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene

C30H22N2 — CID 140961115

IUPAC18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene
SMILESc1ccc(C2c3cccc(n3)-c3cccc(c3)Cc3cccc(c3)-c3cccc2n3)cc1
InChIInChI=1S/C30H22N2/c1-2-10-23(11-3-1)30-28-16-6-14-26(31-28)24-12-4-8-21(19-24)18-22-9-5-13-25(20-22)27-15-7-17-29(30)32-27/h1-17,19-20,30H,18H2
InChIKeyOTVZBQFYVQSDAP-UHFFFAOYSA-N
MW410.52 g/mol
LogP6.89
Rot. Bonds1

About 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene

18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene (PubChem CID 140961115) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene.

Molecular Properties

Compound Name18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene
PubChem CID140961115
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene
SMILESc1ccc(C2c3cccc(n3)-c3cccc(c3)Cc3cccc(c3)-c3cccc2n3)cc1
InChIInChI=1S/C30H22N2/c1-2-10-23(11-3-1)30-28-16-6-14-26(31-28)24-12-4-8-21(19-24)18-22-9-5-13-25(20-22)27-15-7-17-29(30)32-27/h1-17,19-20,30H,18H2
InChIKeyOTVZBQFYVQSDAP-UHFFFAOYSA-N
XLogP6.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene?
The IUPAC name of 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene (CID 140961115) is 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene.
What is the SMILES notation for 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene?
The canonical SMILES for 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene is c1ccc(C2c3cccc(n3)-c3cccc(c3)Cc3cccc(c3)-c3cccc2n3)cc1.
What is the InChIKey of 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene?
The InChIKey is OTVZBQFYVQSDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2/c1-2-10-23(11-3-1)30-28-16-6-14-26(31-28)24-12-4-8-21(19-24)18-22-9-5-13-25(20-22)27-15-7-17-29(30)32-27/h1-17,19-20,30H,18H2.
What are the key properties of 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene?
18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene has a molecular weight of 410.52 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-23,24-diazapentacyclo[17.3.1.12,6.18,12.113,17]hexacosa-1(23),2,4,6(26),8(25),9,11,13(24),14,16,19,21-dodecaene is sourced from PubChem (CID 140961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).