2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline

C31H20N4 — CID 134404127

IUPAC2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccccc1N)n1c2ccccc2c2cc3c4ccccc4n4c5ccccc5c(c21)c34
InChIInChI=1S/C31H20N4/c32-24-13-5-1-11-20(24)31(33)35-26-15-7-3-10-19(26)23-17-22-18-9-2-6-14-25(18)34-27-16-8-4-12-21(27)28(29(22)34)30(23)35/h1-17,33H,32H2/b33-31+
InChIKeyDSGONKAOFPQJTM-QOSDPKFLSA-N
MW448.53 g/mol
LogP7.40
Rot. Bonds1

About 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline

2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline (PubChem CID 134404127) has the molecular formula C31H20N4 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline.

Molecular Properties

Compound Name2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline
PubChem CID134404127
Molecular FormulaC31H20N4
Molecular Weight448.53 g/mol
Exact Mass448.17
IUPAC Name2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline
SMILES[H]/N=C(\c1ccccc1N)n1c2ccccc2c2cc3c4ccccc4n4c5ccccc5c(c21)c34
InChIInChI=1S/C31H20N4/c32-24-13-5-1-11-20(24)31(33)35-26-15-7-3-10-19(26)23-17-22-18-9-2-6-14-25(18)34-27-16-8-4-12-21(27)28(29(22)34)30(23)35/h1-17,33H,32H2/b33-31+
InChIKeyDSGONKAOFPQJTM-QOSDPKFLSA-N
XLogP7.40
TPSA59.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline with MolForge

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Related Compounds

benzo[c]carbazol-7-yl-[2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)phenyl]methanimine
CID 134403605
benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine
CID 138752409
[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine
CID 138752453
11,20-diazatridecacyclo[25.21.1.14,11.02,19.05,10.012,17.020,49.021,26.028,47.029,34.035,40.041,46.018,50]pentaconta-1(49),2(19),3,5,7,9,12,14,16,18(50),21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosaene
CID 170211061
2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 89095733
17-(3,5-diphenylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 163723799
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997
9-(4-carbazol-9-ylcarbazol-9-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118422791
3-(4-carbazol-9-ylphthalazin-1-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258446
9-phenylcarbazole-4-carboximidamide
CID 142504972
23-ethyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 122594993
2-[(Z)-phenyl-[12-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-8-azatetracyclo[6.5.1.02,7.010,14]tetradeca-1(14),2,4,6,10,12-hexaen-9-ylidene]methyl]aniline
CID 118492879

Frequently Asked Questions

What is the IUPAC name of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline?
The IUPAC name of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline (CID 134404127) is 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline.
What is the SMILES notation for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline?
The canonical SMILES for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline is [H]/N=C(\c1ccccc1N)n1c2ccccc2c2cc3c4ccccc4n4c5ccccc5c(c21)c34.
What is the InChIKey of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline?
The InChIKey is DSGONKAOFPQJTM-QOSDPKFLSA-N. The full InChI is InChI=1S/C31H20N4/c32-24-13-5-1-11-20(24)31(33)35-26-15-7-3-10-19(26)23-17-22-18-9-2-6-14-25(18)34-27-16-8-4-12-21(27)28(29(22)34)30(23)35/h1-17,33H,32H2/b33-31+.
What are the key properties of 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline?
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline has a molecular weight of 448.53 g/mol, XLogP of 7.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline is sourced from PubChem (CID 134404127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).