1H-azepine;trinaphthylene

C36H25N — CID 161332275

IUPAC1H-azepine;trinaphthylene
SMILESC1=CC=CNC=C1.c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31
InChIInChI=1S/C30H18.C6H7N/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30;1-2-4-6-7-5-3-1/h1-18H;1-7H
InChIKeyVLORFPWCVGLWGB-UHFFFAOYSA-N
MW471.60 g/mol
LogP9.78
Rot. Bonds

About 1H-azepine;trinaphthylene

1H-azepine;trinaphthylene (PubChem CID 161332275) has the molecular formula C36H25N and a molecular weight of 471.60 g/mol. Its IUPAC name is 1H-azepine;trinaphthylene.

Molecular Properties

Compound Name1H-azepine;trinaphthylene
PubChem CID161332275
Molecular FormulaC36H25N
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name1H-azepine;trinaphthylene
SMILESC1=CC=CNC=C1.c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31
InChIInChI=1S/C30H18.C6H7N/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30;1-2-4-6-7-5-3-1/h1-18H;1-7H
InChIKeyVLORFPWCVGLWGB-UHFFFAOYSA-N
XLogP9.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1H-azepine;trinaphthylene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexacyclo[10.10.0.02,11.04,9.014,21.015,20]docosa-1(12),2,4,6,8,10,13,15,17,19,21-undecaene
CID 14063000
decacyclo[20.20.0.03,20.05,18.06,11.012,17.024,41.026,39.028,37.030,35]dotetraconta-1(42),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-henicosaene
CID 90817842
CID 174953800
CID 174953800
cyclopenta[b]naphthalene-1,2,3-trione
CID 581122
1H-azepine;3H-benzo[e]benzimidazole
CID 158517761
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
nonacyclo[18.14.0.02,17.05,16.06,15.08,13.021,32.022,31.024,29]tetratriaconta-1(20),2(17),3,5(16),6,8,10,12,14,18,21(32),22,24,26,28,30,33-heptadecaene
CID 166446594
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
anthracene;vanadium
CID 173418141
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
lithium anthracene
CID 22662646
anthracene;silane
CID 131739126

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;trinaphthylene?
The IUPAC name of 1H-azepine;trinaphthylene (CID 161332275) is 1H-azepine;trinaphthylene.
What is the SMILES notation for 1H-azepine;trinaphthylene?
The canonical SMILES for 1H-azepine;trinaphthylene is C1=CC=CNC=C1.c1ccc2cc3c(cc2c1)c1cc2ccccc2cc1c1cc2ccccc2cc31.
What is the InChIKey of 1H-azepine;trinaphthylene?
The InChIKey is VLORFPWCVGLWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18.C6H7N/c1-2-8-20-14-26-25(13-19(20)7-1)27-15-21-9-3-4-11-23(21)17-29(27)30-18-24-12-6-5-10-22(24)16-28(26)30;1-2-4-6-7-5-3-1/h1-18H;1-7H.
What are the key properties of 1H-azepine;trinaphthylene?
1H-azepine;trinaphthylene has a molecular weight of 471.60 g/mol, XLogP of 9.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;trinaphthylene is sourced from PubChem (CID 161332275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).