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;N,2-dinaphthalen-1-ylethanimine

C46H32N2 — CID 145280627

IUPAC9-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;N,2-dinaphthalen-1-ylethanimine
SMILESC(\Cc1cccc2ccccc12)=N/c1cccc2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3[nH]c4ccccc4c3c21
InChIInChI=1S/C24H15N.C22H17N/c1-2-8-16-15(7-1)13-14-18-17-9-3-4-10-19(17)24-23(22(16)18)20-11-5-6-12-21(20)25-24;1-3-12-20-17(7-1)9-5-10-19(20)15-16-23-22-14-6-11-18-8-2-4-13-21(18)22/h1-14,25H;1-14,16H,15H2/b;23-16+
InChIKeyNZIFSDRXFOCZJN-BGOHIDGDSA-N
MW612.78 g/mol
LogP12.72
Rot. Bonds3

About 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;N,2-dinaphthalen-1-ylethanimine

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;N,2-dinaphthalen-1-ylethanimine (PubChem CID 145280627) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 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;N,2-dinaphthalen-1-ylethanimine.

Molecular Properties

Compound Name9-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;N,2-dinaphthalen-1-ylethanimine
PubChem CID145280627
Molecular FormulaC46H32N2
Molecular Weight612.78 g/mol
Exact Mass612.26
IUPAC Name9-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;N,2-dinaphthalen-1-ylethanimine
SMILESC(\Cc1cccc2ccccc12)=N/c1cccc2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3[nH]c4ccccc4c3c21
InChIInChI=1S/C24H15N.C22H17N/c1-2-8-16-15(7-1)13-14-18-17-9-3-4-10-19(17)24-23(22(16)18)20-11-5-6-12-21(20)25-24;1-3-12-20-17(7-1)9-5-10-19(20)15-16-23-22-14-6-11-18-8-2-4-13-21(18)22/h1-14,25H;1-14,16H,15H2/b;23-16+
InChIKeyNZIFSDRXFOCZJN-BGOHIDGDSA-N
XLogP12.72
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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;N,2-dinaphthalen-1-ylethanimine with MolForge

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Related Compounds

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 123987784
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
1-butyl-11H-benzo[a]carbazole
CID 70621746
9,28-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 137427285
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 149000939
11H-benzo[a]carbazol-1-ylboronic acid
CID 176903535
ethane;17,26,39-triazadecacyclo[19.18.0.02,18.03,16.04,9.010,15.022,38.025,37.027,36.028,33]nonatriaconta-1(21),2(18),3(16),4,6,8,10,12,14,19,22(38),23,25(37),27(36),28,30,32,34-octadecaene
CID 145347824
N-methoxy-2-naphthalen-1-ylethanimine
CID 141496907
4-(2-naphthalen-1-ylethyl)-9H-carbazole
CID 15607662
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
formaldehyde;1-prop-2-enylnaphthalene
CID 69326534

Frequently Asked Questions

What is the IUPAC name of 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;N,2-dinaphthalen-1-ylethanimine?
The IUPAC name of 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;N,2-dinaphthalen-1-ylethanimine (CID 145280627) is 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;N,2-dinaphthalen-1-ylethanimine.
What is the SMILES notation for 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;N,2-dinaphthalen-1-ylethanimine?
The canonical SMILES for 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;N,2-dinaphthalen-1-ylethanimine is C(\Cc1cccc2ccccc12)=N/c1cccc2ccccc12.c1ccc2c(c1)ccc1c3ccccc3c3[nH]c4ccccc4c3c21.
What is the InChIKey of 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;N,2-dinaphthalen-1-ylethanimine?
The InChIKey is NZIFSDRXFOCZJN-BGOHIDGDSA-N. The full InChI is InChI=1S/C24H15N.C22H17N/c1-2-8-16-15(7-1)13-14-18-17-9-3-4-10-19(17)24-23(22(16)18)20-11-5-6-12-21(20)25-24;1-3-12-20-17(7-1)9-5-10-19(20)15-16-23-22-14-6-11-18-8-2-4-13-21(18)22/h1-14,25H;1-14,16H,15H2/b;23-16+.
What are the key properties of 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;N,2-dinaphthalen-1-ylethanimine?
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;N,2-dinaphthalen-1-ylethanimine has a molecular weight of 612.78 g/mol, XLogP of 12.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N,2-dinaphthalen-1-ylethanimine is sourced from PubChem (CID 145280627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).