N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline

C27H22N6 — CID 71653312

IUPACN,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline
SMILESCc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/c1ccc(N(C)C)cc1)c1ccccc1-3
InChIInChI=1S/C27H22N6/c1-17-23-27(33(31-17)20-9-5-4-6-10-20)30-25-22-12-8-7-11-21(22)24(26(25)29-23)28-18-13-15-19(16-14-18)32(2)3/h4-16H,1-3H3/b28-24+
InChIKeyPBYYSQSDMMGIIP-ZZIIXHQDSA-N
MW430.52 g/mol
LogP5.34
Rot. Bonds3

About N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline

N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline (PubChem CID 71653312) has the molecular formula C27H22N6 and a molecular weight of 430.52 g/mol. Its IUPAC name is N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline
PubChem CID71653312
Molecular FormulaC27H22N6
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC NameN,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline
SMILESCc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/c1ccc(N(C)C)cc1)c1ccccc1-3
InChIInChI=1S/C27H22N6/c1-17-23-27(33(31-17)20-9-5-4-6-10-20)30-25-22-12-8-7-11-21(22)24(26(25)29-23)28-18-13-15-19(16-14-18)32(2)3/h4-16H,1-3H3/b28-24+
InChIKeyPBYYSQSDMMGIIP-ZZIIXHQDSA-N
XLogP5.34
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline with MolForge

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Related Compounds

N,N-dimethyl-4-[(E)-[(Z)-(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)hydrazinylidene]methyl]aniline
CID 71653166
13-methyl-15-phenyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
CID 155814510
12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,12,15-heptaene
CID 71652871
15-(4-bromophenyl)-13-methyl-11,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene-8,9-dione
CID 155808265
3,7-dimethyl-1-phenylpyrazolo[4,3-b]quinoxaline
CID 15882579
5-[4-(dimethylamino)phenyl]-1,8,8-trimethyl-3-phenyl-7,9-dihydropyrazolo[3,4-c]isoquinolin-6-one
CID 27036334
7,14-dimethyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2,7,9,11(15),13-hexaene
CID 10495696
3-methyl-1,6-diphenylpyrazolo[3,4-b]pyrazine
CID 14067721
N',N'-diacetyl-N-(7-methyl-5-phenylpyrazolo[5,4-e][1,2,4]triazin-3-yl)acetohydrazide
CID 13381785
7-methyl-5-phenyl-3-piperidin-1-ylpyrazolo[5,4-e][1,2,4]triazine
CID 13290929
5-chloro-N-[4-(dimethylamino)phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 78776531
6,10-dimethyl-4,12-diphenyl-8-pyridin-2-yl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 11165952

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline?
The IUPAC name of N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline (CID 71653312) is N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline?
The canonical SMILES for N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline is Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/c1ccc(N(C)C)cc1)c1ccccc1-3.
What is the InChIKey of N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline?
The InChIKey is PBYYSQSDMMGIIP-ZZIIXHQDSA-N. The full InChI is InChI=1S/C27H22N6/c1-17-23-27(33(31-17)20-9-5-4-6-10-20)30-25-22-12-8-7-11-21(22)24(26(25)29-23)28-18-13-15-19(16-14-18)32(2)3/h4-16H,1-3H3/b28-24+.
What are the key properties of N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline?
N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline has a molecular weight of 430.52 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(12-methyl-14-phenyl-10,13,14,16-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene)amino]aniline is sourced from PubChem (CID 71653312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).