9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

C48H36N4 — CID 135162647

IUPAC9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESCN1C(c2cccc3ccccc23)NC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)NC1c1cccc2ccccc12
InChIInChI=1S/C48H36N4/c1-51-46(39-25-12-17-30-14-2-5-19-33(30)39)49-48(50-47(51)40-26-13-18-31-15-3-6-20-34(31)40)52-42-27-11-10-24-41(42)44-43-35-21-7-4-16-32(35)28-29-37(43)36-22-8-9-23-38(36)45(44)52/h2-29,46-50H,1H3
InChIKeyZCVWHOZRYUOOEP-UHFFFAOYSA-N
MW668.84 g/mol
LogP11.54
Rot. Bonds3

About 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene

9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (PubChem CID 135162647) has the molecular formula C48H36N4 and a molecular weight of 668.84 g/mol. Its IUPAC name is 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.

Molecular Properties

Compound Name9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
PubChem CID135162647
Molecular FormulaC48H36N4
Molecular Weight668.84 g/mol
Exact Mass668.29
IUPAC Name9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
SMILESCN1C(c2cccc3ccccc23)NC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)NC1c1cccc2ccccc12
InChIInChI=1S/C48H36N4/c1-51-46(39-25-12-17-30-14-2-5-19-33(30)39)49-48(50-47(51)40-26-13-18-31-15-3-6-20-34(31)40)52-42-27-11-10-24-41(42)44-43-35-21-7-4-16-32(35)28-29-37(43)36-22-8-9-23-38(36)45(44)52/h2-29,46-50H,1H3
InChIKeyZCVWHOZRYUOOEP-UHFFFAOYSA-N
XLogP11.54
TPSA32.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The IUPAC name of 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene (CID 135162647) is 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene.
What is the SMILES notation for 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The canonical SMILES for 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is CN1C(c2cccc3ccccc23)NC(n2c3ccccc3c3c4c5ccccc5ccc4c4ccccc4c32)NC1c1cccc2ccccc12.
What is the InChIKey of 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
The InChIKey is ZCVWHOZRYUOOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4/c1-51-46(39-25-12-17-30-14-2-5-19-33(30)39)49-48(50-47(51)40-26-13-18-31-15-3-6-20-34(31)40)52-42-27-11-10-24-41(42)44-43-35-21-7-4-16-32(35)28-29-37(43)36-22-8-9-23-38(36)45(44)52/h2-29,46-50H,1H3.
What are the key properties of 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene?
9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene has a molecular weight of 668.84 g/mol, XLogP of 11.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methyl-4,6-dinaphthalen-1-yl-1,3,5-triazinan-2-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene is sourced from PubChem (CID 135162647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).